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

C20H22FN5O2 — CID 134283330

IUPAC[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c[nH]c3ncnc(NC4CCC(N)CC4)c23)ccc1F
InChIInChI=1S/C20H22FN5O2/c1-28-16-8-11(2-7-15(16)21)18(27)14-9-23-19-17(14)20(25-10-24-19)26-13-5-3-12(22)4-6-13/h2,7-10,12-13H,3-6,22H2,1H3,(H2,23,24,25,26)
InChIKeyXRBVJVMWEZPTPG-UHFFFAOYSA-N
MW383.43 g/mol
LogP3.02
Rot. Bonds5

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

[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone (PubChem CID 134283330) has the molecular formula C20H22FN5O2 and a molecular weight of 383.43 g/mol. Its IUPAC name is [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone
PubChem CID134283330
Molecular FormulaC20H22FN5O2
Molecular Weight383.43 g/mol
Exact Mass383.18
IUPAC Name[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2c[nH]c3ncnc(NC4CCC(N)CC4)c23)ccc1F
InChIInChI=1S/C20H22FN5O2/c1-28-16-8-11(2-7-15(16)21)18(27)14-9-23-19-17(14)20(25-10-24-19)26-13-5-3-12(22)4-6-13/h2,7-10,12-13H,3-6,22H2,1H3,(H2,23,24,25,26)
InChIKeyXRBVJVMWEZPTPG-UHFFFAOYSA-N
XLogP3.02
TPSA105.92 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.43
LogP ≤ 53.02
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-fluoro-3-methoxyphenyl)methanone?
The IUPAC name of [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone (CID 134283330) is [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone.
What is the SMILES notation for [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone?
The canonical SMILES for [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone is COc1cc(C(=O)c2c[nH]c3ncnc(NC4CCC(N)CC4)c23)ccc1F.
What is the InChIKey of [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone?
The InChIKey is XRBVJVMWEZPTPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5O2/c1-28-16-8-11(2-7-15(16)21)18(27)14-9-23-19-17(14)20(25-10-24-19)26-13-5-3-12(22)4-6-13/h2,7-10,12-13H,3-6,22H2,1H3,(H2,23,24,25,26).
What are the key properties of [4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone?
[4-[(4-aminocyclohexyl)amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-(4-fluoro-3-methoxyphenyl)methanone has a molecular weight of 383.43 g/mol, XLogP of 3.02, 5 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-fluoro-3-methoxyphenyl)methanone is sourced from PubChem (CID 134283330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).