2-[(1R,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide

C24H30FN5O3 — CID 118157964

IUPAC2-[(1R,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3C[C@@H]4C[C@H]4C3)ncc2C(=O)NC2CCC(O)CC2)cc1F
InChIInChI=1S/C24H30FN5O3/c1-33-21-7-2-14(8-20(21)25)10-26-22-19(23(32)28-17-3-5-18(31)6-4-17)11-27-24(29-22)30-12-15-9-16(15)13-30/h2,7-8,11,15-18,31H,3-6,9-10,12-13H2,1H3,(H,28,32)(H,26,27,29)/t15-,16-,17?,18?/m0/s1
InChIKeyUVHCAAMIPBBEQO-VYMRPNJYSA-N
MW455.53 g/mol
LogP2.73
Rot. Bonds7

About 2-[(1R,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide

2-[(1R,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide (PubChem CID 118157964) has the molecular formula C24H30FN5O3 and a molecular weight of 455.53 g/mol. Its IUPAC name is 2-[(1R,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[(1R,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
PubChem CID118157964
Molecular FormulaC24H30FN5O3
Molecular Weight455.53 g/mol
Exact Mass455.23
IUPAC Name2-[(1R,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide
SMILESCOc1ccc(CNc2nc(N3C[C@@H]4C[C@H]4C3)ncc2C(=O)NC2CCC(O)CC2)cc1F
InChIInChI=1S/C24H30FN5O3/c1-33-21-7-2-14(8-20(21)25)10-26-22-19(23(32)28-17-3-5-18(31)6-4-17)11-27-24(29-22)30-12-15-9-16(15)13-30/h2,7-8,11,15-18,31H,3-6,9-10,12-13H2,1H3,(H,28,32)(H,26,27,29)/t15-,16-,17?,18?/m0/s1
InChIKeyUVHCAAMIPBBEQO-VYMRPNJYSA-N
XLogP2.73
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[(1R,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(1R,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide?
The IUPAC name of 2-[(1R,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide (CID 118157964) is 2-[(1R,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[(1R,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[(1R,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide is COc1ccc(CNc2nc(N3C[C@@H]4C[C@H]4C3)ncc2C(=O)NC2CCC(O)CC2)cc1F.
What is the InChIKey of 2-[(1R,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide?
The InChIKey is UVHCAAMIPBBEQO-VYMRPNJYSA-N. The full InChI is InChI=1S/C24H30FN5O3/c1-33-21-7-2-14(8-20(21)25)10-26-22-19(23(32)28-17-3-5-18(31)6-4-17)11-27-24(29-22)30-12-15-9-16(15)13-30/h2,7-8,11,15-18,31H,3-6,9-10,12-13H2,1H3,(H,28,32)(H,26,27,29)/t15-,16-,17?,18?/m0/s1.
What are the key properties of 2-[(1R,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide?
2-[(1R,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide has a molecular weight of 455.53 g/mol, XLogP of 2.73, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1R,5R)-3-azabicyclo[3.1.0]hexan-3-yl]-4-[(3-fluoro-4-methoxyphenyl)methylamino]-N-(4-hydroxycyclohexyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118157964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).