(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide

C22H29FN6O — CID 89065923

IUPAC(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(=O)NC2CCCC2)CN1c1cc(-c2ccc(N)c(F)c2)nc(N)n1
InChIInChI=1S/C22H29FN6O/c1-13-6-7-15(21(30)26-16-4-2-3-5-16)12-29(13)20-11-19(27-22(25)28-20)14-8-9-18(24)17(23)10-14/h8-11,13,15-16H,2-7,12,24H2,1H3,(H,26,30)(H2,25,27,28)/t13-,15+/m1/s1
InChIKeyDBPXTXAAPIJZHJ-HIFRSBDPSA-N
MW412.51 g/mol
LogP3.11
Rot. Bonds4

About (3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide

(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide (PubChem CID 89065923) has the molecular formula C22H29FN6O and a molecular weight of 412.51 g/mol. Its IUPAC name is (3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide
PubChem CID89065923
Molecular FormulaC22H29FN6O
Molecular Weight412.51 g/mol
Exact Mass412.24
IUPAC Name(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide
SMILESC[C@@H]1CC[C@H](C(=O)NC2CCCC2)CN1c1cc(-c2ccc(N)c(F)c2)nc(N)n1
InChIInChI=1S/C22H29FN6O/c1-13-6-7-15(21(30)26-16-4-2-3-5-16)12-29(13)20-11-19(27-22(25)28-20)14-8-9-18(24)17(23)10-14/h8-11,13,15-16H,2-7,12,24H2,1H3,(H,26,30)(H2,25,27,28)/t13-,15+/m1/s1
InChIKeyDBPXTXAAPIJZHJ-HIFRSBDPSA-N
XLogP3.11
TPSA110.16 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide?
The IUPAC name of (3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide (CID 89065923) is (3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide.
What is the SMILES notation for (3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide?
The canonical SMILES for (3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide is C[C@@H]1CC[C@H](C(=O)NC2CCCC2)CN1c1cc(-c2ccc(N)c(F)c2)nc(N)n1.
What is the InChIKey of (3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide?
The InChIKey is DBPXTXAAPIJZHJ-HIFRSBDPSA-N. The full InChI is InChI=1S/C22H29FN6O/c1-13-6-7-15(21(30)26-16-4-2-3-5-16)12-29(13)20-11-19(27-22(25)28-20)14-8-9-18(24)17(23)10-14/h8-11,13,15-16H,2-7,12,24H2,1H3,(H,26,30)(H2,25,27,28)/t13-,15+/m1/s1.
What are the key properties of (3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide?
(3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide has a molecular weight of 412.51 g/mol, XLogP of 3.11, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6R)-1-[2-amino-6-(4-amino-3-fluorophenyl)pyrimidin-4-yl]-N-cyclopentyl-6-methylpiperidine-3-carboxamide is sourced from PubChem (CID 89065923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).