4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-spiro[2.2]pentan-2-ylpyrido[4,3-d]pyrimidin-7-one

C22H21F3N4O — CID 138750611

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-spiro[2.2]pentan-2-ylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1c(=O)n(C2CC23CC3)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12
InChIInChI=1S/C22H21F3N4O/c1-11-18-15(9-29(21(11)30)16-8-22(16)6-7-22)20(27-10-26-18)28-12(2)13-4-3-5-14(17(13)23)19(24)25/h3-5,9-10,12,16,19H,6-8H2,1-2H3,(H,26,27,28)/t12-,16?/m1/s1
InChIKeyIEQHVHVYLKQYNK-ZGTOLYCTSA-N
MW414.43 g/mol
LogP5.07
Rot. Bonds5

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-spiro[2.2]pentan-2-ylpyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-spiro[2.2]pentan-2-ylpyrido[4,3-d]pyrimidin-7-one (PubChem CID 138750611) has the molecular formula C22H21F3N4O and a molecular weight of 414.43 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-spiro[2.2]pentan-2-ylpyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-spiro[2.2]pentan-2-ylpyrido[4,3-d]pyrimidin-7-one
PubChem CID138750611
Molecular FormulaC22H21F3N4O
Molecular Weight414.43 g/mol
Exact Mass414.17
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-spiro[2.2]pentan-2-ylpyrido[4,3-d]pyrimidin-7-one
SMILESCc1c(=O)n(C2CC23CC3)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12
InChIInChI=1S/C22H21F3N4O/c1-11-18-15(9-29(21(11)30)16-8-22(16)6-7-22)20(27-10-26-18)28-12(2)13-4-3-5-14(17(13)23)19(24)25/h3-5,9-10,12,16,19H,6-8H2,1-2H3,(H,26,27,28)/t12-,16?/m1/s1
InChIKeyIEQHVHVYLKQYNK-ZGTOLYCTSA-N
XLogP5.07
TPSA59.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.43
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-spiro[2.2]pentan-2-ylpyrido[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

4-[[(1S)-2-(ethylamino)-1-(3-fluorophenyl)ethyl]amino]-6,7-dihydroquinazoline-8-carboxamide
CID 68078593
4-[[(1S)-2-[cyclopropyl(methyl)amino]-1-phenylethyl]amino]-6,7-dihydroquinazoline-8-carboxamide
CID 68079076
US10829487, Example I-19
CID 138750523
US10829487, Example I-97
CID 138750561
US10829487, Example I-100
CID 138750567
US10829487, Example I-10
CID 138750568
US10829487, Example I-72
CID 138750571
US10829487, Example I-38
CID 138750572
US10829487, Example I-52
CID 138750573
US10829487, Example I-70
CID 138750577
US10829487, Example I-56
CID 138750583
US10829487, Example I-87
CID 138750586

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-spiro[2.2]pentan-2-ylpyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-spiro[2.2]pentan-2-ylpyrido[4,3-d]pyrimidin-7-one (CID 138750611) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-spiro[2.2]pentan-2-ylpyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-spiro[2.2]pentan-2-ylpyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-spiro[2.2]pentan-2-ylpyrido[4,3-d]pyrimidin-7-one is Cc1c(=O)n(C2CC23CC3)cc2c(N[C@H](C)c3cccc(C(F)F)c3F)ncnc12.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-spiro[2.2]pentan-2-ylpyrido[4,3-d]pyrimidin-7-one?
The InChIKey is IEQHVHVYLKQYNK-ZGTOLYCTSA-N. The full InChI is InChI=1S/C22H21F3N4O/c1-11-18-15(9-29(21(11)30)16-8-22(16)6-7-22)20(27-10-26-18)28-12(2)13-4-3-5-14(17(13)23)19(24)25/h3-5,9-10,12,16,19H,6-8H2,1-2H3,(H,26,27,28)/t12-,16?/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-spiro[2.2]pentan-2-ylpyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-spiro[2.2]pentan-2-ylpyrido[4,3-d]pyrimidin-7-one has a molecular weight of 414.43 g/mol, XLogP of 5.07, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-8-methyl-6-spiro[2.2]pentan-2-ylpyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 138750611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).