6-[(2,4-dimethoxyphenyl)methyl]-4-N-[(2R)-2-methyl-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]hexan-2-yl]pyrido[3,2-d]pyrimidine-2,4-diamine

C26H35F3N6O2 — CID 122585101

IUPAC6-[(2,4-dimethoxyphenyl)methyl]-4-N-[(2R)-2-methyl-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]hexan-2-yl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCCCC[C@](C)(CN[C@@H](C)C(F)(F)F)Nc1nc(N)nc2ccc(Cc3ccc(OC)cc3OC)nc12
InChIInChI=1S/C26H35F3N6O2/c1-6-7-12-25(3,15-31-16(2)26(27,28)29)35-23-22-20(33-24(30)34-23)11-9-18(32-22)13-17-8-10-19(36-4)14-21(17)37-5/h8-11,14,16,31H,6-7,12-13,15H2,1-5H3,(H3,30,33,34,35)/t16-,25+/m0/s1
InChIKeyQWEYVSNZHOISJC-IVCQMTBJSA-N
MW520.60 g/mol
LogP5.12
Rot. Bonds12

About 6-[(2,4-dimethoxyphenyl)methyl]-4-N-[(2R)-2-methyl-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]hexan-2-yl]pyrido[3,2-d]pyrimidine-2,4-diamine

6-[(2,4-dimethoxyphenyl)methyl]-4-N-[(2R)-2-methyl-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]hexan-2-yl]pyrido[3,2-d]pyrimidine-2,4-diamine (PubChem CID 122585101) has the molecular formula C26H35F3N6O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 6-[(2,4-dimethoxyphenyl)methyl]-4-N-[(2R)-2-methyl-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]hexan-2-yl]pyrido[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(2,4-dimethoxyphenyl)methyl]-4-N-[(2R)-2-methyl-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]hexan-2-yl]pyrido[3,2-d]pyrimidine-2,4-diamine
PubChem CID122585101
Molecular FormulaC26H35F3N6O2
Molecular Weight520.60 g/mol
Exact Mass520.28
IUPAC Name6-[(2,4-dimethoxyphenyl)methyl]-4-N-[(2R)-2-methyl-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]hexan-2-yl]pyrido[3,2-d]pyrimidine-2,4-diamine
SMILESCCCC[C@](C)(CN[C@@H](C)C(F)(F)F)Nc1nc(N)nc2ccc(Cc3ccc(OC)cc3OC)nc12
InChIInChI=1S/C26H35F3N6O2/c1-6-7-12-25(3,15-31-16(2)26(27,28)29)35-23-22-20(33-24(30)34-23)11-9-18(32-22)13-17-8-10-19(36-4)14-21(17)37-5/h8-11,14,16,31H,6-7,12-13,15H2,1-5H3,(H3,30,33,34,35)/t16-,25+/m0/s1
InChIKeyQWEYVSNZHOISJC-IVCQMTBJSA-N
XLogP5.12
TPSA107.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.60
LogP ≤ 55.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 6-[(2,4-dimethoxyphenyl)methyl]-4-N-[(2R)-2-methyl-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]hexan-2-yl]pyrido[3,2-d]pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[(2,4-dimethoxyphenyl)methyl]-4-N-[(2R)-2-methyl-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]hexan-2-yl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 6-[(2,4-dimethoxyphenyl)methyl]-4-N-[(2R)-2-methyl-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]hexan-2-yl]pyrido[3,2-d]pyrimidine-2,4-diamine (CID 122585101) is 6-[(2,4-dimethoxyphenyl)methyl]-4-N-[(2R)-2-methyl-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]hexan-2-yl]pyrido[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(2,4-dimethoxyphenyl)methyl]-4-N-[(2R)-2-methyl-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]hexan-2-yl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 6-[(2,4-dimethoxyphenyl)methyl]-4-N-[(2R)-2-methyl-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]hexan-2-yl]pyrido[3,2-d]pyrimidine-2,4-diamine is CCCC[C@](C)(CN[C@@H](C)C(F)(F)F)Nc1nc(N)nc2ccc(Cc3ccc(OC)cc3OC)nc12.
What is the InChIKey of 6-[(2,4-dimethoxyphenyl)methyl]-4-N-[(2R)-2-methyl-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]hexan-2-yl]pyrido[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is QWEYVSNZHOISJC-IVCQMTBJSA-N. The full InChI is InChI=1S/C26H35F3N6O2/c1-6-7-12-25(3,15-31-16(2)26(27,28)29)35-23-22-20(33-24(30)34-23)11-9-18(32-22)13-17-8-10-19(36-4)14-21(17)37-5/h8-11,14,16,31H,6-7,12-13,15H2,1-5H3,(H3,30,33,34,35)/t16-,25+/m0/s1.
What are the key properties of 6-[(2,4-dimethoxyphenyl)methyl]-4-N-[(2R)-2-methyl-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]hexan-2-yl]pyrido[3,2-d]pyrimidine-2,4-diamine?
6-[(2,4-dimethoxyphenyl)methyl]-4-N-[(2R)-2-methyl-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]hexan-2-yl]pyrido[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 520.60 g/mol, XLogP of 5.12, 12 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2,4-dimethoxyphenyl)methyl]-4-N-[(2R)-2-methyl-1-[[(2S)-1,1,1-trifluoropropan-2-yl]amino]hexan-2-yl]pyrido[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 122585101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).