N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide

C17H27N5OS — CID 72863530

IUPACN-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide
SMILESCNc1ncc(C(=O)N[C@H]2CN(CCCSC)C[C@@H]2C2CC2)cn1
InChIInChI=1S/C17H27N5OS/c1-18-17-19-8-13(9-20-17)16(23)21-15-11-22(6-3-7-24-2)10-14(15)12-4-5-12/h8-9,12,14-15H,3-7,10-11H2,1-2H3,(H,21,23)(H,18,19,20)/t14-,15+/m1/s1
InChIKeyDMJZGFCUFKPCDU-CABCVRRESA-N
MW349.50 g/mol
LogP1.71
Rot. Bonds8

About N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide

N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide (PubChem CID 72863530) has the molecular formula C17H27N5OS and a molecular weight of 349.50 g/mol. Its IUPAC name is N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide
PubChem CID72863530
Molecular FormulaC17H27N5OS
Molecular Weight349.50 g/mol
Exact Mass349.19
IUPAC NameN-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide
SMILESCNc1ncc(C(=O)N[C@H]2CN(CCCSC)C[C@@H]2C2CC2)cn1
InChIInChI=1S/C17H27N5OS/c1-18-17-19-8-13(9-20-17)16(23)21-15-11-22(6-3-7-24-2)10-14(15)12-4-5-12/h8-9,12,14-15H,3-7,10-11H2,1-2H3,(H,21,23)(H,18,19,20)/t14-,15+/m1/s1
InChIKeyDMJZGFCUFKPCDU-CABCVRRESA-N
XLogP1.71
TPSA70.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.50
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide (CID 72863530) is N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide is CNc1ncc(C(=O)N[C@H]2CN(CCCSC)C[C@@H]2C2CC2)cn1.
What is the InChIKey of N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide?
The InChIKey is DMJZGFCUFKPCDU-CABCVRRESA-N. The full InChI is InChI=1S/C17H27N5OS/c1-18-17-19-8-13(9-20-17)16(23)21-15-11-22(6-3-7-24-2)10-14(15)12-4-5-12/h8-9,12,14-15H,3-7,10-11H2,1-2H3,(H,21,23)(H,18,19,20)/t14-,15+/m1/s1.
What are the key properties of N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide?
N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide has a molecular weight of 349.50 g/mol, XLogP of 1.71, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-4-cyclopropyl-1-(3-methylsulfanylpropyl)pyrrolidin-3-yl]-2-(methylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 72863530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).