6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(2S)-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]morpholin-4-yl]pyrimidin-4-one

C29H35FN6O2 — CID 11692097

IUPAC6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(2S)-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]morpholin-4-yl]pyrimidin-4-one
SMILESCn1c(N2CCO[C@@H](c3ccc(N4CCC(N5CCCC5)CC4)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C29H35FN6O2/c1-33-28(37)18-26(24-8-11-31-19-25(24)30)32-29(33)36-16-17-38-27(20-36)21-4-6-22(7-5-21)35-14-9-23(10-15-35)34-12-2-3-13-34/h4-8,11,18-19,23,27H,2-3,9-10,12-17,20H2,1H3/t27-/m1/s1
InChIKeyBBKPBJUGAUKECS-HHHXNRCGSA-N
MW518.64 g/mol
LogP3.62
Rot. Bonds5

About 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(2S)-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]morpholin-4-yl]pyrimidin-4-one

6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(2S)-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]morpholin-4-yl]pyrimidin-4-one (PubChem CID 11692097) has the molecular formula C29H35FN6O2 and a molecular weight of 518.64 g/mol. Its IUPAC name is 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(2S)-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]morpholin-4-yl]pyrimidin-4-one.

Molecular Properties

Compound Name6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(2S)-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]morpholin-4-yl]pyrimidin-4-one
PubChem CID11692097
Molecular FormulaC29H35FN6O2
Molecular Weight518.64 g/mol
Exact Mass518.28
IUPAC Name6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(2S)-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]morpholin-4-yl]pyrimidin-4-one
SMILESCn1c(N2CCO[C@@H](c3ccc(N4CCC(N5CCCC5)CC4)cc3)C2)nc(-c2ccncc2F)cc1=O
InChIInChI=1S/C29H35FN6O2/c1-33-28(37)18-26(24-8-11-31-19-25(24)30)32-29(33)36-16-17-38-27(20-36)21-4-6-22(7-5-21)35-14-9-23(10-15-35)34-12-2-3-13-34/h4-8,11,18-19,23,27H,2-3,9-10,12-17,20H2,1H3/t27-/m1/s1
InChIKeyBBKPBJUGAUKECS-HHHXNRCGSA-N
XLogP3.62
TPSA66.73 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.64
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(2S)-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]morpholin-4-yl]pyrimidin-4-one?
The IUPAC name of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(2S)-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]morpholin-4-yl]pyrimidin-4-one (CID 11692097) is 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(2S)-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]morpholin-4-yl]pyrimidin-4-one.
What is the SMILES notation for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(2S)-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]morpholin-4-yl]pyrimidin-4-one?
The canonical SMILES for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(2S)-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]morpholin-4-yl]pyrimidin-4-one is Cn1c(N2CCO[C@@H](c3ccc(N4CCC(N5CCCC5)CC4)cc3)C2)nc(-c2ccncc2F)cc1=O.
What is the InChIKey of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(2S)-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]morpholin-4-yl]pyrimidin-4-one?
The InChIKey is BBKPBJUGAUKECS-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H35FN6O2/c1-33-28(37)18-26(24-8-11-31-19-25(24)30)32-29(33)36-16-17-38-27(20-36)21-4-6-22(7-5-21)35-14-9-23(10-15-35)34-12-2-3-13-34/h4-8,11,18-19,23,27H,2-3,9-10,12-17,20H2,1H3/t27-/m1/s1.
What are the key properties of 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(2S)-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]morpholin-4-yl]pyrimidin-4-one?
6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(2S)-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]morpholin-4-yl]pyrimidin-4-one has a molecular weight of 518.64 g/mol, XLogP of 3.62, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-fluoro-4-pyridinyl)-3-methyl-2-[(2S)-2-[4-(4-pyrrolidin-1-ylpiperidin-1-yl)phenyl]morpholin-4-yl]pyrimidin-4-one is sourced from PubChem (CID 11692097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).