(3S,4S)-1-(4-aminopyrimidin-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol

C17H23N7O — CID 56881643

IUPAC(3S,4S)-1-(4-aminopyrimidin-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
SMILESNc1ccnc(N2C[C@H](O)[C@@H](N3CCN(c4ccccn4)CC3)C2)n1
InChIInChI=1S/C17H23N7O/c18-15-4-6-20-17(21-15)24-11-13(14(25)12-24)22-7-9-23(10-8-22)16-3-1-2-5-19-16/h1-6,13-14,25H,7-12H2,(H2,18,20,21)/t13-,14-/m0/s1
InChIKeyRHWMVTIYIDBGAU-KBPBESRZSA-N
MW341.42 g/mol
LogP-0.17
Rot. Bonds3

About (3S,4S)-1-(4-aminopyrimidin-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol

(3S,4S)-1-(4-aminopyrimidin-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol (PubChem CID 56881643) has the molecular formula C17H23N7O and a molecular weight of 341.42 g/mol. Its IUPAC name is (3S,4S)-1-(4-aminopyrimidin-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S,4S)-1-(4-aminopyrimidin-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
PubChem CID56881643
Molecular FormulaC17H23N7O
Molecular Weight341.42 g/mol
Exact Mass341.20
IUPAC Name(3S,4S)-1-(4-aminopyrimidin-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol
SMILESNc1ccnc(N2C[C@H](O)[C@@H](N3CCN(c4ccccn4)CC3)C2)n1
InChIInChI=1S/C17H23N7O/c18-15-4-6-20-17(21-15)24-11-13(14(25)12-24)22-7-9-23(10-8-22)16-3-1-2-5-19-16/h1-6,13-14,25H,7-12H2,(H2,18,20,21)/t13-,14-/m0/s1
InChIKeyRHWMVTIYIDBGAU-KBPBESRZSA-N
XLogP-0.17
TPSA94.64 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.42
LogP ≤ 5-0.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-aminopyrimidin-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The IUPAC name of (3S,4S)-1-(4-aminopyrimidin-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol (CID 56881643) is (3S,4S)-1-(4-aminopyrimidin-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol.
What is the SMILES notation for (3S,4S)-1-(4-aminopyrimidin-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The canonical SMILES for (3S,4S)-1-(4-aminopyrimidin-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol is Nc1ccnc(N2C[C@H](O)[C@@H](N3CCN(c4ccccn4)CC3)C2)n1.
What is the InChIKey of (3S,4S)-1-(4-aminopyrimidin-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
The InChIKey is RHWMVTIYIDBGAU-KBPBESRZSA-N. The full InChI is InChI=1S/C17H23N7O/c18-15-4-6-20-17(21-15)24-11-13(14(25)12-24)22-7-9-23(10-8-22)16-3-1-2-5-19-16/h1-6,13-14,25H,7-12H2,(H2,18,20,21)/t13-,14-/m0/s1.
What are the key properties of (3S,4S)-1-(4-aminopyrimidin-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol?
(3S,4S)-1-(4-aminopyrimidin-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol has a molecular weight of 341.42 g/mol, XLogP of -0.17, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-aminopyrimidin-2-yl)-4-(4-pyridin-2-ylpiperazin-1-yl)pyrrolidin-3-ol is sourced from PubChem (CID 56881643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).