N,N,2-trimethyl-4-methylsulfanyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide

C16H21N5OS — CID 175758696

IUPACN,N,2-trimethyl-4-methylsulfanyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCSc1nc(C)nc2nc(N3CCCC3)c(C(=O)N(C)C)cc12
InChIInChI=1S/C16H21N5OS/c1-10-17-13-11(15(18-10)23-4)9-12(16(22)20(2)3)14(19-13)21-7-5-6-8-21/h9H,5-8H2,1-4H3
InChIKeyBBMVLSYCKFQDSW-UHFFFAOYSA-N
MW331.45 g/mol
LogP2.36
Rot. Bonds3

About N,N,2-trimethyl-4-methylsulfanyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide

N,N,2-trimethyl-4-methylsulfanyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 175758696) has the molecular formula C16H21N5OS and a molecular weight of 331.45 g/mol. Its IUPAC name is N,N,2-trimethyl-4-methylsulfanyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN,N,2-trimethyl-4-methylsulfanyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID175758696
Molecular FormulaC16H21N5OS
Molecular Weight331.45 g/mol
Exact Mass331.15
IUPAC NameN,N,2-trimethyl-4-methylsulfanyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCSc1nc(C)nc2nc(N3CCCC3)c(C(=O)N(C)C)cc12
InChIInChI=1S/C16H21N5OS/c1-10-17-13-11(15(18-10)23-4)9-12(16(22)20(2)3)14(19-13)21-7-5-6-8-21/h9H,5-8H2,1-4H3
InChIKeyBBMVLSYCKFQDSW-UHFFFAOYSA-N
XLogP2.36
TPSA62.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.45
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-4-methylsulfanyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N,N,2-trimethyl-4-methylsulfanyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide (CID 175758696) is N,N,2-trimethyl-4-methylsulfanyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N,N,2-trimethyl-4-methylsulfanyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N,N,2-trimethyl-4-methylsulfanyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide is CSc1nc(C)nc2nc(N3CCCC3)c(C(=O)N(C)C)cc12.
What is the InChIKey of N,N,2-trimethyl-4-methylsulfanyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is BBMVLSYCKFQDSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5OS/c1-10-17-13-11(15(18-10)23-4)9-12(16(22)20(2)3)14(19-13)21-7-5-6-8-21/h9H,5-8H2,1-4H3.
What are the key properties of N,N,2-trimethyl-4-methylsulfanyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide?
N,N,2-trimethyl-4-methylsulfanyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 331.45 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-4-methylsulfanyl-7-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 175758696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).