4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-one

C24H29F3N6O — CID 170692848

IUPAC4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCN(C(C)C)CC3)c(=O)cc2n1
InChIInChI=1S/C24H29F3N6O/c1-14(2)31-8-10-32(11-9-31)33-13-19-20(12-21(33)34)29-16(4)30-24(19)28-15(3)17-6-5-7-18(22(17)25)23(26)27/h5-7,12-15,23H,8-11H2,1-4H3,(H,28,29,30)/t15-/m1/s1
InChIKeyCKHINJMXMRWDRL-OAHLLOKOSA-N
MW474.53 g/mol
LogP4.01
Rot. Bonds6

About 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-one

4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-one (PubChem CID 170692848) has the molecular formula C24H29F3N6O and a molecular weight of 474.53 g/mol. Its IUPAC name is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-one
PubChem CID170692848
Molecular FormulaC24H29F3N6O
Molecular Weight474.53 g/mol
Exact Mass474.24
IUPAC Name4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-one
SMILESCc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCN(C(C)C)CC3)c(=O)cc2n1
InChIInChI=1S/C24H29F3N6O/c1-14(2)31-8-10-32(11-9-31)33-13-19-20(12-21(33)34)29-16(4)30-24(19)28-15(3)17-6-5-7-18(22(17)25)23(26)27/h5-7,12-15,23H,8-11H2,1-4H3,(H,28,29,30)/t15-/m1/s1
InChIKeyCKHINJMXMRWDRL-OAHLLOKOSA-N
XLogP4.01
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-one with MolForge

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Related Compounds

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-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
US10829487, Example I-162
CID 138750590
US10829487, Example I-163
CID 138750591
US10829487, Example I-98
CID 138750593

Frequently Asked Questions

What is the IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-one?
The IUPAC name of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-one (CID 170692848) is 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-one.
What is the SMILES notation for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-one?
The canonical SMILES for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-one is Cc1nc(N[C@H](C)c2cccc(C(F)F)c2F)c2cn(N3CCN(C(C)C)CC3)c(=O)cc2n1.
What is the InChIKey of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-one?
The InChIKey is CKHINJMXMRWDRL-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H29F3N6O/c1-14(2)31-8-10-32(11-9-31)33-13-19-20(12-21(33)34)29-16(4)30-24(19)28-15(3)17-6-5-7-18(22(17)25)23(26)27/h5-7,12-15,23H,8-11H2,1-4H3,(H,28,29,30)/t15-/m1/s1.
What are the key properties of 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-one?
4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-one has a molecular weight of 474.53 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(1R)-1-[3-(difluoromethyl)-2-fluorophenyl]ethyl]amino]-2-methyl-6-(4-propan-2-ylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-one is sourced from PubChem (CID 170692848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).