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

C18H18N6O2S — CID 58413298

IUPACN-(cyanomethyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCC#N)sc2ncnc(Nc3cccnc3OC(C)C)c12
InChIInChI=1S/C18H18N6O2S/c1-10(2)26-17-12(5-4-7-21-17)24-15-13-11(3)14(16(25)20-8-6-19)27-18(13)23-9-22-15/h4-5,7,9-10H,8H2,1-3H3,(H,20,25)(H,22,23,24)
InChIKeyHEMRMSZXMQKSBP-UHFFFAOYSA-N
MW382.45 g/mol
LogP3.18
Rot. Bonds6

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

N-(cyanomethyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 58413298) has the molecular formula C18H18N6O2S and a molecular weight of 382.45 g/mol. Its IUPAC name is N-(cyanomethyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(cyanomethyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID58413298
Molecular FormulaC18H18N6O2S
Molecular Weight382.45 g/mol
Exact Mass382.12
IUPAC NameN-(cyanomethyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)NCC#N)sc2ncnc(Nc3cccnc3OC(C)C)c12
InChIInChI=1S/C18H18N6O2S/c1-10(2)26-17-12(5-4-7-21-17)24-15-13-11(3)14(16(25)20-8-6-19)27-18(13)23-9-22-15/h4-5,7,9-10H,8H2,1-3H3,(H,20,25)(H,22,23,24)
InChIKeyHEMRMSZXMQKSBP-UHFFFAOYSA-N
XLogP3.18
TPSA112.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.45
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(cyanomethyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide (CID 58413298) is N-(cyanomethyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(cyanomethyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(cyanomethyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)NCC#N)sc2ncnc(Nc3cccnc3OC(C)C)c12.
What is the InChIKey of N-(cyanomethyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is HEMRMSZXMQKSBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2S/c1-10(2)26-17-12(5-4-7-21-17)24-15-13-11(3)14(16(25)20-8-6-19)27-18(13)23-9-22-15/h4-5,7,9-10H,8H2,1-3H3,(H,20,25)(H,22,23,24).
What are the key properties of N-(cyanomethyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide?
N-(cyanomethyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 382.45 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-5-methyl-4-[(2-propan-2-yloxy-3-pyridinyl)amino]thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 58413298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).