[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone

C19H31N5O — CID 129474779

IUPAC[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone
SMILESCN(Cc1nccc(N)n1)[C@H]1CCN(C(=O)C2(C)CCCCCC2)C1
InChIInChI=1S/C19H31N5O/c1-19(9-5-3-4-6-10-19)18(25)24-12-8-15(13-24)23(2)14-17-21-11-7-16(20)22-17/h7,11,15H,3-6,8-10,12-14H2,1-2H3,(H2,20,21,22)/t15-/m0/s1
InChIKeyGHPZIBKEBGEEHR-HNNXBMFYSA-N
MW345.49 g/mol
LogP2.45
Rot. Bonds4

About [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone

[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone (PubChem CID 129474779) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone.

Molecular Properties

Compound Name[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone
PubChem CID129474779
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone
SMILESCN(Cc1nccc(N)n1)[C@H]1CCN(C(=O)C2(C)CCCCCC2)C1
InChIInChI=1S/C19H31N5O/c1-19(9-5-3-4-6-10-19)18(25)24-12-8-15(13-24)23(2)14-17-21-11-7-16(20)22-17/h7,11,15H,3-6,8-10,12-14H2,1-2H3,(H2,20,21,22)/t15-/m0/s1
InChIKeyGHPZIBKEBGEEHR-HNNXBMFYSA-N
XLogP2.45
TPSA75.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.49
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone?
The IUPAC name of [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone (CID 129474779) is [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone.
What is the SMILES notation for [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone?
The canonical SMILES for [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone is CN(Cc1nccc(N)n1)[C@H]1CCN(C(=O)C2(C)CCCCCC2)C1.
What is the InChIKey of [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone?
The InChIKey is GHPZIBKEBGEEHR-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H31N5O/c1-19(9-5-3-4-6-10-19)18(25)24-12-8-15(13-24)23(2)14-17-21-11-7-16(20)22-17/h7,11,15H,3-6,8-10,12-14H2,1-2H3,(H2,20,21,22)/t15-/m0/s1.
What are the key properties of [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone?
[(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone has a molecular weight of 345.49 g/mol, XLogP of 2.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone is sourced from PubChem (CID 129474779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).