(7S)-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 153444719

IUPAC(7S)-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
SMILESCc1nc(NC2CC(N(Cc3cc(F)c(F)c(F)c3)CC3CCOC3)C2)nc2c1NC(=O)[C@H](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)/t16?,18?,19?,24-/m0/s1
InChIKeyNAWCXHVTEPTSQY-PHSHBYBOSA-N
MW532.61 g/mol
LogP4.10
Rot. Bonds8

About (7S)-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

(7S)-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 153444719) has the molecular formula C27H35F3N6O2 and a molecular weight of 532.61 g/mol. Its IUPAC name is (7S)-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 Name(7S)-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 CID153444719
Molecular FormulaC27H35F3N6O2
Molecular Weight532.61 g/mol
Exact Mass532.28
IUPAC Name(7S)-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
SMILESCc1nc(NC2CC(N(Cc3cc(F)c(F)c(F)c3)CC3CCOC3)C2)nc2c1NC(=O)[C@H](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)/t16?,18?,19?,24-/m0/s1
InChIKeyNAWCXHVTEPTSQY-PHSHBYBOSA-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 (7S)-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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Related Compounds

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4-Amino-2-butoxy-7-methyl-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240529
4-Amino-2-butoxy-7-methyl-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46240530
4-Amino-2-pentoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46241451
4-Amino-2-(2-ethylbutoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46241779
4-amino-2-butoxy-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]spiro[5H-pteridine-7,1'-cyclopropane]-6-one
CID 59359800
4-Amino-8-benzyl-2-butoxy-5,7-dihydropteridin-6-one
CID 73334155
1-[2-[4-[(2,4-difluorophenyl)methyl]piperazin-1-yl]-3-[[(3S)-oxolan-3-yl]amino]-7,8-dihydro-5H-pyrido[3,4-b]pyrazin-6-yl]propan-1-one
CID 118159364
4-Amino-2-butoxy-8-methyl-7-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 73334260
4-Amino-2-butoxy-8-methyl-7-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 73334261
4-Amino-2-(2-methylpropoxy)-8-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5,7-dihydropteridin-6-one
CID 46241361

Frequently Asked Questions

What is the IUPAC name of (7S)-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 (7S)-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 153444719) is (7S)-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 (7S)-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 (7S)-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@H](C(C)C)N2C.
What is the InChIKey of (7S)-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-PHSHBYBOSA-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)/t16?,18?,19?,24-/m0/s1.
What are the key properties of (7S)-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?
(7S)-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 (7S)-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 153444719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).