(2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol

C23H28F3N5O3 — CID 122585386

IUPAC(2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol
SMILESCCCC[C@@H](Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)[C@@H](O)C(F)(F)F
InChIInChI=1S/C23H28F3N5O3/c1-4-5-7-17(20(32)23(24,25)26)29-21-19-16(8-6-11-27-19)30-22(31-21)28-13-14-9-10-15(33-2)12-18(14)34-3/h6,8-12,17,20,32H,4-5,7,13H2,1-3H3,(H2,28,29,30,31)/t17-,20-/m1/s1
InChIKeyDEFFVCSRRYOXDG-YLJYHZDGSA-N
MW479.50 g/mol
LogP4.55
Rot. Bonds11

About (2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol

(2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol (PubChem CID 122585386) has the molecular formula C23H28F3N5O3 and a molecular weight of 479.50 g/mol. Its IUPAC name is (2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol.

Molecular Properties

Compound Name(2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol
PubChem CID122585386
Molecular FormulaC23H28F3N5O3
Molecular Weight479.50 g/mol
Exact Mass479.21
IUPAC Name(2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol
SMILESCCCC[C@@H](Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)[C@@H](O)C(F)(F)F
InChIInChI=1S/C23H28F3N5O3/c1-4-5-7-17(20(32)23(24,25)26)29-21-19-16(8-6-11-27-19)30-22(31-21)28-13-14-9-10-15(33-2)12-18(14)34-3/h6,8-12,17,20,32H,4-5,7,13H2,1-3H3,(H2,28,29,30,31)/t17-,20-/m1/s1
InChIKeyDEFFVCSRRYOXDG-YLJYHZDGSA-N
XLogP4.55
TPSA101.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.50
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

4-N-[(2R)-1-aminohexan-2-yl]-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 122598710
methyl 2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]hexanoate
CID 122585007
bis((2R,3R)-3-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol);(2R,3R)-3-amino-1,1,1-trifluoroheptan-2-ol;2,4-dichloropyrido[3,2-d]pyrimidine;(2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol;ethanol;oxolane;(2R,3R)-1,1,1-trifluoro-3-methylheptan-2-ol
CID 167649649
(2R,3R)-3-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]-1,1,1-trifluoroheptan-2-ol
CID 122585001
(2R)-2-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]-5-methylhexan-1-ol;(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylhexan-1-ol
CID 155796718
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-5-methylnonan-2-one
CID 158486047
tert-butyl 4-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-4-methyloctanoate
CID 163945113
N-[2-[[2-[(2,4-dimethoxyphenyl)methylamino]-7-fluoropyrido[3,2-d]pyrimidin-4-yl]amino]hexyl]acetamide
CID 134364468
4-N-(3-bromo-2-methoxyphenyl)-2-N-[(2,4-dimethoxyphenyl)methyl]pyrido[3,2-d]pyrimidine-2,4-diamine
CID 178019484
(5R)-5-[[2-[(2,4-dimethoxyphenyl)methylamino]quinazolin-4-yl]amino]nonan-2-one
CID 157383740
(2R)-2-[[2-[(2,4-dimethoxyphenyl)methylamino]-6-methylpyrido[3,2-d]pyrimidin-4-yl]amino]pentan-1-ol
CID 122585039
lithium;3-aminoheptan-2-ol;(2S)-2-aminohexan-1-ol;3-[(2-aminoquinazolin-4-yl)amino]heptan-2-ol;carbanide;2,4-dichloropyrido[3,2-d]pyrimidine;3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]heptan-2-ol;ethanol;3-methylheptan-2-ol;2-methylhexanal;(2S)-2-methylhexan-1-ol
CID 159190091

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol?
The IUPAC name of (2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol (CID 122585386) is (2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol.
What is the SMILES notation for (2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol?
The canonical SMILES for (2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol is CCCC[C@@H](Nc1nc(NCc2ccc(OC)cc2OC)nc2cccnc12)[C@@H](O)C(F)(F)F.
What is the InChIKey of (2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol?
The InChIKey is DEFFVCSRRYOXDG-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H28F3N5O3/c1-4-5-7-17(20(32)23(24,25)26)29-21-19-16(8-6-11-27-19)30-22(31-21)28-13-14-9-10-15(33-2)12-18(14)34-3/h6,8-12,17,20,32H,4-5,7,13H2,1-3H3,(H2,28,29,30,31)/t17-,20-/m1/s1.
What are the key properties of (2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol?
(2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol has a molecular weight of 479.50 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-3-[[2-[(2,4-dimethoxyphenyl)methylamino]pyrido[3,2-d]pyrimidin-4-yl]amino]-1,1,1-trifluoroheptan-2-ol is sourced from PubChem (CID 122585386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).