N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

C17H21N5O2 — CID 70721869

IUPACN-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2CN(c3nccc(N)n3)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C17H21N5O2/c1-11(23)20-15-10-22(17-19-8-7-16(18)21-17)9-14(15)12-3-5-13(24-2)6-4-12/h3-8,14-15H,9-10H2,1-2H3,(H,20,23)(H2,18,19,21)/t14-,15+/m0/s1
InChIKeyNAMURBPHPQZAPX-LSDHHAIUSA-N
MW327.39 g/mol
LogP1.18
Rot. Bonds4

About N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide

N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide (PubChem CID 70721869) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
PubChem CID70721869
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC NameN-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide
SMILESCOc1ccc([C@@H]2CN(c3nccc(N)n3)C[C@H]2NC(C)=O)cc1
InChIInChI=1S/C17H21N5O2/c1-11(23)20-15-10-22(17-19-8-7-16(18)21-17)9-14(15)12-3-5-13(24-2)6-4-12/h3-8,14-15H,9-10H2,1-2H3,(H,20,23)(H2,18,19,21)/t14-,15+/m0/s1
InChIKeyNAMURBPHPQZAPX-LSDHHAIUSA-N
XLogP1.18
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide (CID 70721869) is N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide is COc1ccc([C@@H]2CN(c3nccc(N)n3)C[C@H]2NC(C)=O)cc1.
What is the InChIKey of N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide?
The InChIKey is NAMURBPHPQZAPX-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-11(23)20-15-10-22(17-19-8-7-16(18)21-17)9-14(15)12-3-5-13(24-2)6-4-12/h3-8,14-15H,9-10H2,1-2H3,(H,20,23)(H2,18,19,21)/t14-,15+/m0/s1.
What are the key properties of N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide?
N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide has a molecular weight of 327.39 g/mol, XLogP of 1.18, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-(4-aminopyrimidin-2-yl)-4-(4-methoxyphenyl)pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 70721869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).