4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide

C18H23N7OS — CID 10200106

IUPAC4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
SMILESCc1csc(NC(=O)N2CCC(C)C(N(C)c3ncnc4[nH]ccc34)C2)n1
InChIInChI=1S/C18H23N7OS/c1-11-5-7-25(18(26)23-17-22-12(2)9-27-17)8-14(11)24(3)16-13-4-6-19-15(13)20-10-21-16/h4,6,9-11,14H,5,7-8H2,1-3H3,(H,19,20,21)(H,22,23,26)
InChIKeyWQXRYEVRJRVDSK-UHFFFAOYSA-N
MW385.50 g/mol
LogP3.10
Rot. Bonds3

About 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide

4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide (PubChem CID 10200106) has the molecular formula C18H23N7OS and a molecular weight of 385.50 g/mol. Its IUPAC name is 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide.

Molecular Properties

Compound Name4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
PubChem CID10200106
Molecular FormulaC18H23N7OS
Molecular Weight385.50 g/mol
Exact Mass385.17
IUPAC Name4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide
SMILESCc1csc(NC(=O)N2CCC(C)C(N(C)c3ncnc4[nH]ccc34)C2)n1
InChIInChI=1S/C18H23N7OS/c1-11-5-7-25(18(26)23-17-22-12(2)9-27-17)8-14(11)24(3)16-13-4-6-19-15(13)20-10-21-16/h4,6,9-11,14H,5,7-8H2,1-3H3,(H,19,20,21)(H,22,23,26)
InChIKeyWQXRYEVRJRVDSK-UHFFFAOYSA-N
XLogP3.10
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.50
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide?
The IUPAC name of 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide (CID 10200106) is 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide.
What is the SMILES notation for 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide?
The canonical SMILES for 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide is Cc1csc(NC(=O)N2CCC(C)C(N(C)c3ncnc4[nH]ccc34)C2)n1.
What is the InChIKey of 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide?
The InChIKey is WQXRYEVRJRVDSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7OS/c1-11-5-7-25(18(26)23-17-22-12(2)9-27-17)8-14(11)24(3)16-13-4-6-19-15(13)20-10-21-16/h4,6,9-11,14H,5,7-8H2,1-3H3,(H,19,20,21)(H,22,23,26).
What are the key properties of 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide?
4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide has a molecular weight of 385.50 g/mol, XLogP of 3.10, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(4-methyl-1,3-thiazol-2-yl)piperidine-1-carboxamide is sourced from PubChem (CID 10200106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).