5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

C23H30N6O2S — CID 58413380

IUPAC5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCN2CCCC2)sc2ncnc(Nc3cccnc3OC(C)C)c12
InChIInChI=1S/C23H30N6O2S/c1-15(2)31-22-17(8-6-9-25-22)28-20-18-16(3)19(32-23(18)27-14-26-20)21(30)24-10-7-13-29-11-4-5-12-29/h6,8-9,14-15H,4-5,7,10-13H2,1-3H3,(H,24,30)(H,26,27,28)
InChIKeyRYZQYUDCPKNFQK-UHFFFAOYSA-N
MW454.60 g/mol
LogP4.14
Rot. Bonds9

About 5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide

5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413380) has the molecular formula C23H30N6O2S and a molecular weight of 454.60 g/mol. Its IUPAC name is 5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID58413380
Molecular FormulaC23H30N6O2S
Molecular Weight454.60 g/mol
Exact Mass454.22
IUPAC Name5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCCCN2CCCC2)sc2ncnc(Nc3cccnc3OC(C)C)c12
InChIInChI=1S/C23H30N6O2S/c1-15(2)31-22-17(8-6-9-25-22)28-20-18-16(3)19(32-23(18)27-14-26-20)21(30)24-10-7-13-29-11-4-5-12-29/h6,8-9,14-15H,4-5,7,10-13H2,1-3H3,(H,24,30)(H,26,27,28)
InChIKeyRYZQYUDCPKNFQK-UHFFFAOYSA-N
XLogP4.14
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 58413380) is 5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCCCN2CCCC2)sc2ncnc(Nc3cccnc3OC(C)C)c12.
What is the InChIKey of 5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is RYZQYUDCPKNFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N6O2S/c1-15(2)31-22-17(8-6-9-25-22)28-20-18-16(3)19(32-23(18)27-14-26-20)21(30)24-10-7-13-29-11-4-5-12-29/h6,8-9,14-15H,4-5,7,10-13H2,1-3H3,(H,24,30)(H,26,27,28).
What are the key properties of 5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide?
5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 454.60 g/mol, XLogP of 4.14, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]-N-(3-pyrrolidin-1-ylpropyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).