4,8-dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one

C27H35F3N6O2 — CID 146203723

IUPAC4,8-dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(N(Cc3cc(F)c(F)c(F)c3)CC3CCOC3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C27H35F3N6O2/c1-14(2)24-26(37)33-23-15(3)31-27(34-25(23)35(24)4)32-18-9-19(10-18)36(11-16-5-6-38-13-16)12-17-7-20(28)22(30)21(29)8-17/h7-8,14,16,18-19,24H,5-6,9-13H2,1-4H3,(H,33,37)(H,31,32,34)
InChIKeyNAWCXHVTEPTSQY-UHFFFAOYSA-N
MW532.61 g/mol
LogP4.10
Rot. Bonds8

About 4,8-dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one

4,8-dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one (PubChem CID 146203723) has the molecular formula C27H35F3N6O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is 4,8-dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name4,8-dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
PubChem CID146203723
Molecular FormulaC27H35F3N6O2
Molecular Weight532.61 g/mol
Exact Mass532.28
IUPAC Name4,8-dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one
SMILESCc1nc(NC2CC(N(Cc3cc(F)c(F)c(F)c3)CC3CCOC3)C2)nc2c1NC(=O)C(C(C)C)N2C
InChIInChI=1S/C27H35F3N6O2/c1-14(2)24-26(37)33-23-15(3)31-27(34-25(23)35(24)4)32-18-9-19(10-18)36(11-16-5-6-38-13-16)12-17-7-20(28)22(30)21(29)8-17/h7-8,14,16,18-19,24H,5-6,9-13H2,1-4H3,(H,33,37)(H,31,32,34)
InChIKeyNAWCXHVTEPTSQY-UHFFFAOYSA-N
XLogP4.10
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.61
LogP ≤ 54.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze 4,8-dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,8-dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The IUPAC name of 4,8-dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one (CID 146203723) is 4,8-dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one.
What is the SMILES notation for 4,8-dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The canonical SMILES for 4,8-dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one is Cc1nc(NC2CC(N(Cc3cc(F)c(F)c(F)c3)CC3CCOC3)C2)nc2c1NC(=O)C(C(C)C)N2C.
What is the InChIKey of 4,8-dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
The InChIKey is NAWCXHVTEPTSQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35F3N6O2/c1-14(2)24-26(37)33-23-15(3)31-27(34-25(23)35(24)4)32-18-9-19(10-18)36(11-16-5-6-38-13-16)12-17-7-20(28)22(30)21(29)8-17/h7-8,14,16,18-19,24H,5-6,9-13H2,1-4H3,(H,33,37)(H,31,32,34).
What are the key properties of 4,8-dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one?
4,8-dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one has a molecular weight of 532.61 g/mol, XLogP of 4.10, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,8-dimethyl-2-[[3-[oxolan-3-ylmethyl-[(3,4,5-trifluorophenyl)methyl]amino]cyclobutyl]amino]-7-propan-2-yl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 146203723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).