2-[3-[(2-aminopyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-piperidin-1-ylethanone

C18H30N6O — CID 171359500

IUPAC2-[3-[(2-aminopyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-piperidin-1-ylethanone
SMILESCCCC1CN(CC(=O)N2CCCCC2)CC1Nc1ccnc(N)n1
InChIInChI=1S/C18H30N6O/c1-2-6-14-11-23(13-17(25)24-9-4-3-5-10-24)12-15(14)21-16-7-8-20-18(19)22-16/h7-8,14-15H,2-6,9-13H2,1H3,(H3,19,20,21,22)
InChIKeyDUQSHIZSURPHDC-UHFFFAOYSA-N
MW346.48 g/mol
LogP1.58
Rot. Bonds6

About 2-[3-[(2-aminopyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-piperidin-1-ylethanone

2-[3-[(2-aminopyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-piperidin-1-ylethanone (PubChem CID 171359500) has the molecular formula C18H30N6O and a molecular weight of 346.48 g/mol. Its IUPAC name is 2-[3-[(2-aminopyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-[3-[(2-aminopyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-piperidin-1-ylethanone
PubChem CID171359500
Molecular FormulaC18H30N6O
Molecular Weight346.48 g/mol
Exact Mass346.25
IUPAC Name2-[3-[(2-aminopyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-piperidin-1-ylethanone
SMILESCCCC1CN(CC(=O)N2CCCCC2)CC1Nc1ccnc(N)n1
InChIInChI=1S/C18H30N6O/c1-2-6-14-11-23(13-17(25)24-9-4-3-5-10-24)12-15(14)21-16-7-8-20-18(19)22-16/h7-8,14-15H,2-6,9-13H2,1H3,(H3,19,20,21,22)
InChIKeyDUQSHIZSURPHDC-UHFFFAOYSA-N
XLogP1.58
TPSA87.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.48
LogP ≤ 51.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2-aminopyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-piperidin-1-ylethanone?
The IUPAC name of 2-[3-[(2-aminopyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-piperidin-1-ylethanone (CID 171359500) is 2-[3-[(2-aminopyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-[3-[(2-aminopyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-piperidin-1-ylethanone?
The canonical SMILES for 2-[3-[(2-aminopyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-piperidin-1-ylethanone is CCCC1CN(CC(=O)N2CCCCC2)CC1Nc1ccnc(N)n1.
What is the InChIKey of 2-[3-[(2-aminopyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-piperidin-1-ylethanone?
The InChIKey is DUQSHIZSURPHDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N6O/c1-2-6-14-11-23(13-17(25)24-9-4-3-5-10-24)12-15(14)21-16-7-8-20-18(19)22-16/h7-8,14-15H,2-6,9-13H2,1H3,(H3,19,20,21,22).
What are the key properties of 2-[3-[(2-aminopyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-piperidin-1-ylethanone?
2-[3-[(2-aminopyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-piperidin-1-ylethanone has a molecular weight of 346.48 g/mol, XLogP of 1.58, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2-aminopyrimidin-4-yl)amino]-4-propylpyrrolidin-1-yl]-1-piperidin-1-ylethanone is sourced from PubChem (CID 171359500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).