3-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

C25H30N8O2S — CID 44581218

IUPAC3-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccsc2C(N)=O)c2cc[nH]c2n1
InChIInChI=1S/C25H30N8O2S/c1-15(2)32-9-11-33(12-10-32)16-4-5-18(20(14-16)35-3)29-25-30-23-17(6-8-27-23)24(31-25)28-19-7-13-36-21(19)22(26)34/h4-8,13-15H,9-12H2,1-3H3,(H2,26,34)(H3,27,28,29,30,31)
InChIKeyPGLGFLNSPUHDGR-UHFFFAOYSA-N
MW506.64 g/mol
LogP4.14
Rot. Bonds8

About 3-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide

3-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (PubChem CID 44581218) has the molecular formula C25H30N8O2S and a molecular weight of 506.64 g/mol. Its IUPAC name is 3-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide.

Molecular Properties

Compound Name3-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
PubChem CID44581218
Molecular FormulaC25H30N8O2S
Molecular Weight506.64 g/mol
Exact Mass506.22
IUPAC Name3-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide
SMILESCOc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccsc2C(N)=O)c2cc[nH]c2n1
InChIInChI=1S/C25H30N8O2S/c1-15(2)32-9-11-33(12-10-32)16-4-5-18(20(14-16)35-3)29-25-30-23-17(6-8-27-23)24(31-25)28-19-7-13-36-21(19)22(26)34/h4-8,13-15H,9-12H2,1-3H3,(H2,26,34)(H3,27,28,29,30,31)
InChIKeyPGLGFLNSPUHDGR-UHFFFAOYSA-N
XLogP4.14
TPSA124.43 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.64
LogP ≤ 54.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?
The IUPAC name of 3-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide (CID 44581218) is 3-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide.
What is the SMILES notation for 3-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?
The canonical SMILES for 3-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1nc(Nc2ccsc2C(N)=O)c2cc[nH]c2n1.
What is the InChIKey of 3-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?
The InChIKey is PGLGFLNSPUHDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2S/c1-15(2)32-9-11-33(12-10-32)16-4-5-18(20(14-16)35-3)29-25-30-23-17(6-8-27-23)24(31-25)28-19-7-13-36-21(19)22(26)34/h4-8,13-15H,9-12H2,1-3H3,(H2,26,34)(H3,27,28,29,30,31).
What are the key properties of 3-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide?
3-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide has a molecular weight of 506.64 g/mol, XLogP of 4.14, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]thiophene-2-carboxamide is sourced from PubChem (CID 44581218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).