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

C25H24FN5O2 — CID 134283189

IUPAC[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(3-fluorophenoxy)phenyl]methanone
SMILESNC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5cccc(F)c5)cc4)c23)CC1
InChIInChI=1S/C25H24FN5O2/c26-16-2-1-3-20(12-16)33-19-10-4-15(5-11-19)23(32)21-13-28-24-22(21)25(30-14-29-24)31-18-8-6-17(27)7-9-18/h1-5,10-14,17-18H,6-9,27H2,(H2,28,29,30,31)
InChIKeyOSAUXVLZAFWKIP-UHFFFAOYSA-N
MW445.50 g/mol
LogP4.80
Rot. Bonds6

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

[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(3-fluorophenoxy)phenyl]methanone (PubChem CID 134283189) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(3-fluorophenoxy)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(3-fluorophenoxy)phenyl]methanone
PubChem CID134283189
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(3-fluorophenoxy)phenyl]methanone
SMILESNC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5cccc(F)c5)cc4)c23)CC1
InChIInChI=1S/C25H24FN5O2/c26-16-2-1-3-20(12-16)33-19-10-4-15(5-11-19)23(32)21-13-28-24-22(21)25(30-14-29-24)31-18-8-6-17(27)7-9-18/h1-5,10-14,17-18H,6-9,27H2,(H2,28,29,30,31)
InChIKeyOSAUXVLZAFWKIP-UHFFFAOYSA-N
XLogP4.80
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 54.80
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]-[4-(3-fluorophenoxy)phenyl]methanone?
The IUPAC name of [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(3-fluorophenoxy)phenyl]methanone (CID 134283189) is [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(3-fluorophenoxy)phenyl]methanone.
What is the SMILES notation for [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(3-fluorophenoxy)phenyl]methanone?
The canonical SMILES for [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(3-fluorophenoxy)phenyl]methanone is NC1CCC(Nc2ncnc3[nH]cc(C(=O)c4ccc(Oc5cccc(F)c5)cc4)c23)CC1.
What is the InChIKey of [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(3-fluorophenoxy)phenyl]methanone?
The InChIKey is OSAUXVLZAFWKIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c26-16-2-1-3-20(12-16)33-19-10-4-15(5-11-19)23(32)21-13-28-24-22(21)25(30-14-29-24)31-18-8-6-17(27)7-9-18/h1-5,10-14,17-18H,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]-[4-(3-fluorophenoxy)phenyl]methanone?
[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-[4-(3-fluorophenoxy)phenyl]methanone has a molecular weight of 445.50 g/mol, XLogP of 4.80, 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]-[4-(3-fluorophenoxy)phenyl]methanone is sourced from PubChem (CID 134283189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).