4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine

C23H21ClF3N5O — CID 134150482

IUPAC4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1c(C)cnc(Cn2cc(Cc3cccc(C(F)(F)F)c3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C23H21ClF3N5O/c1-12-9-29-17(13(2)19(12)33-3)11-32-10-15(18-20(24)30-22(28)31-21(18)32)7-14-5-4-6-16(8-14)23(25,26)27/h4-6,8-10H,7,11H2,1-3H3,(H2,28,30,31)
InChIKeyLJCPUCNMPPBSIU-UHFFFAOYSA-N
MW475.90 g/mol
LogP5.35
Rot. Bonds5

About 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine

4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine (PubChem CID 134150482) has the molecular formula C23H21ClF3N5O and a molecular weight of 475.90 g/mol. Its IUPAC name is 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound Name4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine
PubChem CID134150482
Molecular FormulaC23H21ClF3N5O
Molecular Weight475.90 g/mol
Exact Mass475.14
IUPAC Name4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine
SMILESCOc1c(C)cnc(Cn2cc(Cc3cccc(C(F)(F)F)c3)c3c(Cl)nc(N)nc32)c1C
InChIInChI=1S/C23H21ClF3N5O/c1-12-9-29-17(13(2)19(12)33-3)11-32-10-15(18-20(24)30-22(28)31-21(18)32)7-14-5-4-6-16(8-14)23(25,26)27/h4-6,8-10H,7,11H2,1-3H3,(H2,28,30,31)
InChIKeyLJCPUCNMPPBSIU-UHFFFAOYSA-N
XLogP5.35
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.90
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine with MolForge

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Related Compounds

(6-Chloro-9-(4-methoxy-3,5-dimethylpyridin-2-ylmethyl)-9H-purin-2-yl)amine
CID 16736529
5-(2-amino-4-chloro-7-((4-methoxy-3,5-dimethylpyridin-2-yl)methyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl)-2-methylpent-4-yn-2-ol
CID 11517212
2-[(2-amino-6-chloro-9H-purin-9-yl)methyl]-4-methoxy-3,5-dimethyl-1-oxidopyridin-1-ium
CID 16736528
4-Chloranyl-7-[(4-Methoxy-3,5-Dimethyl-Pyridin-2-Yl)methyl]-5-(Phenylmethyl)pyrrolo[2,3-D]pyrimidin-2-Amine
CID 131704417
3-[2-amino-4-chloro-7-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethyl)-7H-pyrrolo [2,3-d]pyrimidin-5-yl]-prop-2-yn-1-ol
CID 11950337
4-Chloro-5-ethynyl-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 71463004
6-chloro-9-[(4-ethoxy-3,5-dimethylpyridin-2-yl)methyl]-9H-purin-2-amine
CID 16736530
6-chloro-9-{[3,5-dimethyl-4-(propan-2-yloxy)pyridin-2-yl]methyl}-9H-purin-2-amine
CID 16737556
4-Chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 11415875
4-[2-Amino-4-chloro-7-(4-methoxy-3,5-dimethyl-pyridin-2-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-but-3-yn-1-ol
CID 11950510
4-Chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-phenylpyrrolo[2,3-d]pyrimidin-2-amine
CID 16667105
6-Chloro-9-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]purin-2-amine;hydrochloride
CID 45263523

Frequently Asked Questions

What is the IUPAC name of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The IUPAC name of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine (CID 134150482) is 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The canonical SMILES for 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine is COc1c(C)cnc(Cn2cc(Cc3cccc(C(F)(F)F)c3)c3c(Cl)nc(N)nc32)c1C.
What is the InChIKey of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
The InChIKey is LJCPUCNMPPBSIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClF3N5O/c1-12-9-29-17(13(2)19(12)33-3)11-32-10-15(18-20(24)30-22(28)31-21(18)32)7-14-5-4-6-16(8-14)23(25,26)27/h4-6,8-10H,7,11H2,1-3H3,(H2,28,30,31).
What are the key properties of 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine?
4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine has a molecular weight of 475.90 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-7-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 134150482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).