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

C19H31N5O — CID 128973335

IUPAC[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone
SMILESCN(Cc1nccc(N)n1)C1CCN(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)
InChIKeyGHPZIBKEBGEEHR-UHFFFAOYSA-N
MW345.49 g/mol
LogP2.45
Rot. Bonds4

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

[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone (PubChem CID 128973335) has the molecular formula C19H31N5O and a molecular weight of 345.49 g/mol. Its IUPAC name is [3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone.

Molecular Properties

Compound Name[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone
PubChem CID128973335
Molecular FormulaC19H31N5O
Molecular Weight345.49 g/mol
Exact Mass345.25
IUPAC Name[3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone
SMILESCN(Cc1nccc(N)n1)C1CCN(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)
InChIKeyGHPZIBKEBGEEHR-UHFFFAOYSA-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 [3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone?
The IUPAC name of [3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone (CID 128973335) is [3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone.
What is the SMILES notation for [3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone?
The canonical SMILES for [3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone is CN(Cc1nccc(N)n1)C1CCN(C(=O)C2(C)CCCCCC2)C1.
What is the InChIKey of [3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone?
The InChIKey is GHPZIBKEBGEEHR-UHFFFAOYSA-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).
What are the key properties of [3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone?
[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 [3-[(4-aminopyrimidin-2-yl)methyl-methylamino]pyrrolidin-1-yl]-(1-methylcycloheptyl)methanone is sourced from PubChem (CID 128973335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).