N-(cyclopropylmethyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide

C24H31N5O2 — CID 150279596

IUPACN-(cyclopropylmethyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide
SMILESO=C(NCC1CC1)c1cc(N2CC[C@@H](O)C2)nc(N2CCC[C@@H](c3ccccc3)C2)n1
InChIInChI=1S/C24H31N5O2/c30-20-10-12-28(16-20)22-13-21(23(31)25-14-17-8-9-17)26-24(27-22)29-11-4-7-19(15-29)18-5-2-1-3-6-18/h1-3,5-6,13,17,19-20,30H,4,7-12,14-16H2,(H,25,31)/t19-,20-/m1/s1
InChIKeyGFHJYPQZBBHOCC-WOJBJXKFSA-N
MW421.55 g/mol
LogP2.57
Rot. Bonds6

About N-(cyclopropylmethyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide

N-(cyclopropylmethyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide (PubChem CID 150279596) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide
PubChem CID150279596
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC NameN-(cyclopropylmethyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide
SMILESO=C(NCC1CC1)c1cc(N2CC[C@@H](O)C2)nc(N2CCC[C@@H](c3ccccc3)C2)n1
InChIInChI=1S/C24H31N5O2/c30-20-10-12-28(16-20)22-13-21(23(31)25-14-17-8-9-17)26-24(27-22)29-11-4-7-19(15-29)18-5-2-1-3-6-18/h1-3,5-6,13,17,19-20,30H,4,7-12,14-16H2,(H,25,31)/t19-,20-/m1/s1
InChIKeyGFHJYPQZBBHOCC-WOJBJXKFSA-N
XLogP2.57
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide?
The IUPAC name of N-(cyclopropylmethyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide (CID 150279596) is N-(cyclopropylmethyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide.
What is the SMILES notation for N-(cyclopropylmethyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide?
The canonical SMILES for N-(cyclopropylmethyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide is O=C(NCC1CC1)c1cc(N2CC[C@@H](O)C2)nc(N2CCC[C@@H](c3ccccc3)C2)n1.
What is the InChIKey of N-(cyclopropylmethyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide?
The InChIKey is GFHJYPQZBBHOCC-WOJBJXKFSA-N. The full InChI is InChI=1S/C24H31N5O2/c30-20-10-12-28(16-20)22-13-21(23(31)25-14-17-8-9-17)26-24(27-22)29-11-4-7-19(15-29)18-5-2-1-3-6-18/h1-3,5-6,13,17,19-20,30H,4,7-12,14-16H2,(H,25,31)/t19-,20-/m1/s1.
What are the key properties of N-(cyclopropylmethyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide?
N-(cyclopropylmethyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide has a molecular weight of 421.55 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-6-[(3R)-3-hydroxypyrrolidin-1-yl]-2-[(3S)-3-phenylpiperidin-1-yl]pyrimidine-4-carboxamide is sourced from PubChem (CID 150279596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).