4,8-dimethyl-2-[[(1S,3R)-3-[N-methyl-4-(trifluoromethyl)anilino]cyclopentyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one

C24H31F3N6O — CID 146194316

IUPAC4,8-dimethyl-2-[[(1S,3R)-3-[N-methyl-4-(trifluoromethyl)anilino]cyclopentyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(N[C@H]2CC[C@@H](N(C)c3ccc(C(F)(F)F)cc3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C24H31F3N6O/c1-13(2)20-22(34)30-19-14(3)28-23(31-21(19)33(20)5)29-16-8-11-18(12-16)32(4)17-9-6-15(7-10-17)24(25,26)27/h6-7,9-10,13,16,18,20H,8,11-12H2,1-5H3,(H,30,34)(H,28,29,31)/t16-,18+,20?/m0/s1
InChIKeyLYPOIRSOIJZUPH-HYJPWMOMSA-N
MW476.55 g/mol
LogP4.69
Rot. Bonds5

About 4,8-dimethyl-2-[[(1S,3R)-3-[N-methyl-4-(trifluoromethyl)anilino]cyclopentyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one

4,8-dimethyl-2-[[(1S,3R)-3-[N-methyl-4-(trifluoromethyl)anilino]cyclopentyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 146194316) has the molecular formula C24H31F3N6O and a molecular weight of 476.55 g/mol. Its IUPAC name is 4,8-dimethyl-2-[[(1S,3R)-3-[N-methyl-4-(trifluoromethyl)anilino]cyclopentyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4,8-dimethyl-2-[[(1S,3R)-3-[N-methyl-4-(trifluoromethyl)anilino]cyclopentyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID146194316
Molecular FormulaC24H31F3N6O
Molecular Weight476.55 g/mol
Exact Mass476.25
IUPAC Name4,8-dimethyl-2-[[(1S,3R)-3-[N-methyl-4-(trifluoromethyl)anilino]cyclopentyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(N[C@H]2CC[C@@H](N(C)c3ccc(C(F)(F)F)cc3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C24H31F3N6O/c1-13(2)20-22(34)30-19-14(3)28-23(31-21(19)33(20)5)29-16-8-11-18(12-16)32(4)17-9-6-15(7-10-17)24(25,26)27/h6-7,9-10,13,16,18,20H,8,11-12H2,1-5H3,(H,30,34)(H,28,29,31)/t16-,18+,20?/m0/s1
InChIKeyLYPOIRSOIJZUPH-HYJPWMOMSA-N
XLogP4.69
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.55
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-2-[[(1S,3R)-3-[N-methyl-4-(trifluoromethyl)anilino]cyclopentyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The IUPAC name of 4,8-dimethyl-2-[[(1S,3R)-3-[N-methyl-4-(trifluoromethyl)anilino]cyclopentyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 146194316) is 4,8-dimethyl-2-[[(1S,3R)-3-[N-methyl-4-(trifluoromethyl)anilino]cyclopentyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4,8-dimethyl-2-[[(1S,3R)-3-[N-methyl-4-(trifluoromethyl)anilino]cyclopentyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The canonical SMILES for 4,8-dimethyl-2-[[(1S,3R)-3-[N-methyl-4-(trifluoromethyl)anilino]cyclopentyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(N[C@H]2CC[C@@H](N(C)c3ccc(C(F)(F)F)cc3)C2)nc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of 4,8-dimethyl-2-[[(1S,3R)-3-[N-methyl-4-(trifluoromethyl)anilino]cyclopentyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is LYPOIRSOIJZUPH-HYJPWMOMSA-N. The full InChI is InChI=1S/C24H31F3N6O/c1-13(2)20-22(34)30-19-14(3)28-23(31-21(19)33(20)5)29-16-8-11-18(12-16)32(4)17-9-6-15(7-10-17)24(25,26)27/h6-7,9-10,13,16,18,20H,8,11-12H2,1-5H3,(H,30,34)(H,28,29,31)/t16-,18+,20?/m0/s1.
What are the key properties of 4,8-dimethyl-2-[[(1S,3R)-3-[N-methyl-4-(trifluoromethyl)anilino]cyclopentyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
4,8-dimethyl-2-[[(1S,3R)-3-[N-methyl-4-(trifluoromethyl)anilino]cyclopentyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 476.55 g/mol, XLogP of 4.69, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-2-[[(1S,3R)-3-[N-methyl-4-(trifluoromethyl)anilino]cyclopentyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146194316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).