[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone

C25H24ClN5O2 — CID 134283148

IUPAC[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone
SMILESNC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CC1
InChIInChI=1S/C25H24ClN5O2/c26-21-12-18(33-17-4-2-1-3-5-17)10-11-19(21)23(32)20-13-28-24-22(20)25(30-14-29-24)31-16-8-6-15(27)7-9-16/h1-5,10-16H,6-9,27H2,(H2,28,29,30,31)
InChIKeyIUZZCPDVZWIZJE-UHFFFAOYSA-N
MW461.95 g/mol
LogP5.32
Rot. Bonds6

About [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone

[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone (PubChem CID 134283148) has the molecular formula C25H24ClN5O2 and a molecular weight of 461.95 g/mol. Its IUPAC name is [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone
PubChem CID134283148
Molecular FormulaC25H24ClN5O2
Molecular Weight461.95 g/mol
Exact Mass461.16
IUPAC Name[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone
SMILESNC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CC1
InChIInChI=1S/C25H24ClN5O2/c26-21-12-18(33-17-4-2-1-3-5-17)10-11-19(21)23(32)20-13-28-24-22(20)25(30-14-29-24)31-16-8-6-15(27)7-9-16/h1-5,10-16H,6-9,27H2,(H2,28,29,30,31)
InChIKeyIUZZCPDVZWIZJE-UHFFFAOYSA-N
XLogP5.32
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone?
The IUPAC name of [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone (CID 134283148) is [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone.
What is the SMILES notation for [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone?
The canonical SMILES for [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone is NC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5ccccc5)cc4Cl)c23)CC1.
What is the InChIKey of [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone?
The InChIKey is IUZZCPDVZWIZJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN5O2/c26-21-12-18(33-17-4-2-1-3-5-17)10-11-19(21)23(32)20-13-28-24-22(20)25(30-14-29-24)31-16-8-6-15(27)7-9-16/h1-5,10-16H,6-9,27H2,(H2,28,29,30,31).
What are the key properties of [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone?
[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone has a molecular weight of 461.95 g/mol, XLogP of 5.32, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(2-chloro-4-phenoxyphenyl)methanone is sourced from PubChem (CID 134283148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).