N,N-dimethyl-4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxamide;2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide

C98H127N21O12S3 — CID 158434650

About N,N-dimethyl-4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxamide;2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide

N,N-dimethyl-4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxamide;2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide (PubChem CID 158434650) has the molecular formula C98H127N21O12S3 and a molecular weight of 1887.43 g/mol. Its IUPAC name is N,N-dimethyl-4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxamide;2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide.

Molecular Properties

• Compound Name: N,N-dimethyl-4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxamide;2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide
• PubChem CID: 158434650
• Molecular Formula: C98H127N21O12S3
• Molecular Weight: 1887.43 g/mol
• Exact Mass: 1885.91
• IUPAC Name: N,N-dimethyl-4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxamide;2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide
• SMILES: Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(C(=O)N(C)C)CC1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(CC(N)=O)CC1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(CCC(N)=O)CC1
• InChI: InChI=1S/2C33H43N7O4S.C32H41N7O4S/c1-20(2)44-28-19-25(23-13-16-40(17-14-23)33(41)39(6)7)22(5)18-27(28)36-32-37-30-24(12-15-34-30)31(38-32)35-26-10-8-9-11-29(26)45(42,43)21(3)4;1-20(2)44-28-19-25(23-11-15-40(16-12-23)17-13-30(34)41)22(5)18-27(28)37-33-38-31-24(10-14-35-31)32(39-33)36-26-8-6-7-9-29(26)45(42,43)21(3)4;1-19(2)43-27-17-24(22-11-14-39(15-12-22)18-29(33)40)21(5)16-26(27)36-32-37-30-23(10-13-34-30)31(38-32)35-25-8-6-7-9-28(25)44(41,42)20(3)4/h8-12,15,18-21,23H,13-14,16-17H2,1-7H3,(H3,34,35,36,37,38);6-10,14,18-21,23H,11-13,15-17H2,1-5H3,(H2,34,41)(H3,35,36,37,38,39);6-10,13,16-17,19-20,22H,11-12,14-15,18H2,1-5H3,(H2,33,40)(H3,34,35,36,37,38)
• InChIKey: HCBRGXZZKYWUFQ-UHFFFAOYSA-N
• XLogP: 17.75
• TPSA: 443.21 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 26
• Rotatable Bonds: 32
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1887.43
LogP ≤ 5	17.75
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxamide;2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide?

The IUPAC name of N,N-dimethyl-4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxamide;2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide (CID 158434650) is N,N-dimethyl-4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxamide;2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide.

What is the SMILES notation for N,N-dimethyl-4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxamide;2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide?

The canonical SMILES for N,N-dimethyl-4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxamide;2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide is Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(C(=O)N(C)C)CC1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(CC(N)=O)CC1.Cc1cc(Nc2nc(Nc3ccccc3S(=O)(=O)C(C)C)c3cc[nH]c3n2)c(OC(C)C)cc1C1CCN(CCC(N)=O)CC1.

What is the InChIKey of N,N-dimethyl-4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxamide;2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide?

The InChIKey is HCBRGXZZKYWUFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C33H43N7O4S.C32H41N7O4S/c1-20(2)44-28-19-25(23-13-16-40(17-14-23)33(41)39(6)7)22(5)18-27(28)36-32-37-30-24(12-15-34-30)31(38-32)35-26-10-8-9-11-29(26)45(42,43)21(3)4;1-20(2)44-28-19-25(23-11-15-40(16-12-23)17-13-30(34)41)22(5)18-27(28)37-33-38-31-24(10-14-35-31)32(39-33)36-26-8-6-7-9-29(26)45(42,43)21(3)4;1-19(2)43-27-17-24(22-11-14-39(15-12-22)18-29(33)40)21(5)16-26(27)36-32-37-30-23(10-13-34-30)31(38-32)35-25-8-6-7-9-28(25)44(41,42)20(3)4/h8-12,15,18-21,23H,13-14,16-17H2,1-7H3,(H3,34,35,36,37,38);6-10,14,18-21,23H,11-13,15-17H2,1-5H3,(H2,34,41)(H3,35,36,37,38,39);6-10,13,16-17,19-20,22H,11-12,14-15,18H2,1-5H3,(H2,33,40)(H3,34,35,36,37,38).

What are the key properties of N,N-dimethyl-4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxamide;2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide?

N,N-dimethyl-4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxamide;2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide has a molecular weight of 1887.43 g/mol, XLogP of 17.75, 32 rotatable bonds, 11 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidine-1-carboxamide;2-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]acetamide;3-[4-[2-methyl-5-propan-2-yloxy-4-[[4-(2-propan-2-ylsulfonylanilino)-7H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]phenyl]piperidin-1-yl]propanamide is sourced from PubChem (CID 158434650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).