(2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

C21H23ClN4O3 — CID 134282805

IUPAC(2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCOCC1(O)CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1
InChIInChI=1S/C21H23ClN4O3/c1-29-11-21(28)8-6-13(7-9-21)26-20-17-15(10-23-19(17)24-12-25-20)18(27)14-4-2-3-5-16(14)22/h2-5,10,12-13,28H,6-9,11H2,1H3,(H2,23,24,25,26)
InChIKeyQIKWGKKLPYBLKX-UHFFFAOYSA-N
MW414.89 g/mol
LogP3.57
Rot. Bonds6

About (2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone

(2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (PubChem CID 134282805) has the molecular formula C21H23ClN4O3 and a molecular weight of 414.89 g/mol. Its IUPAC name is (2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.

Molecular Properties

Compound Name(2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
PubChem CID134282805
Molecular FormulaC21H23ClN4O3
Molecular Weight414.89 g/mol
Exact Mass414.15
IUPAC Name(2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
SMILESCOCC1(O)CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1
InChIInChI=1S/C21H23ClN4O3/c1-29-11-21(28)8-6-13(7-9-21)26-20-17-15(10-23-19(17)24-12-25-20)18(27)14-4-2-3-5-16(14)22/h2-5,10,12-13,28H,6-9,11H2,1H3,(H2,23,24,25,26)
InChIKeyQIKWGKKLPYBLKX-UHFFFAOYSA-N
XLogP3.57
TPSA100.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 53.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The IUPAC name of (2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone (CID 134282805) is (2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone.
What is the SMILES notation for (2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The canonical SMILES for (2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is COCC1(O)CCC(Nc2ncnc3[nH]cc(C(=O)c4ccccc4Cl)c23)CC1.
What is the InChIKey of (2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
The InChIKey is QIKWGKKLPYBLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O3/c1-29-11-21(28)8-6-13(7-9-21)26-20-17-15(10-23-19(17)24-12-25-20)18(27)14-4-2-3-5-16(14)22/h2-5,10,12-13,28H,6-9,11H2,1H3,(H2,23,24,25,26).
What are the key properties of (2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone?
(2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone has a molecular weight of 414.89 g/mol, XLogP of 3.57, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)-[4-[[4-hydroxy-4-(methoxymethyl)cyclohexyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone is sourced from PubChem (CID 134282805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).