formic acid;(4-propan-2-yloxyphenyl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

C22H27N5O4 — CID 154919142

IUPACformic acid;(4-propan-2-yloxyphenyl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)Oc1ccc(C(=O)N2CCCN(c3ncnc4[nH]ccc34)CC2)cc1.O=CO
InChIInChI=1S/C21H25N5O2.CH2O2/c1-15(2)28-17-6-4-16(5-7-17)21(27)26-11-3-10-25(12-13-26)20-18-8-9-22-19(18)23-14-24-20;2-1-3/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,23,24);1H,(H,2,3)
InChIKeyUYSXRSVUUJBCJY-UHFFFAOYSA-N
MW425.49 g/mol
LogP2.80
Rot. Bonds4

About formic acid;(4-propan-2-yloxyphenyl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone

formic acid;(4-propan-2-yloxyphenyl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (PubChem CID 154919142) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is formic acid;(4-propan-2-yloxyphenyl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Nameformic acid;(4-propan-2-yloxyphenyl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
PubChem CID154919142
Molecular FormulaC22H27N5O4
Molecular Weight425.49 g/mol
Exact Mass425.21
IUPAC Nameformic acid;(4-propan-2-yloxyphenyl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone
SMILESCC(C)Oc1ccc(C(=O)N2CCCN(c3ncnc4[nH]ccc34)CC2)cc1.O=CO
InChIInChI=1S/C21H25N5O2.CH2O2/c1-15(2)28-17-6-4-16(5-7-17)21(27)26-11-3-10-25(12-13-26)20-18-8-9-22-19(18)23-14-24-20;2-1-3/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,23,24);1H,(H,2,3)
InChIKeyUYSXRSVUUJBCJY-UHFFFAOYSA-N
XLogP2.80
TPSA111.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]ethanone
CID 110805535
[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)piperidin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 162749013
pyridin-4-yl-[5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5,8-diazaspiro[2.6]nonan-8-yl]methanone
CID 66653851
3-methyl-1-[4-(4-propan-2-yloxybenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110806888
4-oxo-4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]butanamide
CID 166372004
1-[4-amino-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]ethanone
CID 176575619
(4-methoxyphenyl)-[4-(4-propan-2-yloxyphenyl)piperazin-1-yl]methanone
CID 113077716
1-methyl-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-one
CID 146089042
2-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]acetic acid
CID 172616633
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(4-propan-2-yloxyphenyl)methanone
CID 121060568
4-(4-methylsulfonylpiperazin-1-yl)-7H-pyrrolo[2,3-d]pyrimidine
CID 110873280
1-[4-(4-propan-2-yloxybenzoyl)piperazin-1-yl]butan-1-one
CID 110800028

Frequently Asked Questions

What is the IUPAC name of formic acid;(4-propan-2-yloxyphenyl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The IUPAC name of formic acid;(4-propan-2-yloxyphenyl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone (CID 154919142) is formic acid;(4-propan-2-yloxyphenyl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for formic acid;(4-propan-2-yloxyphenyl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The canonical SMILES for formic acid;(4-propan-2-yloxyphenyl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is CC(C)Oc1ccc(C(=O)N2CCCN(c3ncnc4[nH]ccc34)CC2)cc1.O=CO.
What is the InChIKey of formic acid;(4-propan-2-yloxyphenyl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
The InChIKey is UYSXRSVUUJBCJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2.CH2O2/c1-15(2)28-17-6-4-16(5-7-17)21(27)26-11-3-10-25(12-13-26)20-18-8-9-22-19(18)23-14-24-20;2-1-3/h4-9,14-15H,3,10-13H2,1-2H3,(H,22,23,24);1H,(H,2,3).
What are the key properties of formic acid;(4-propan-2-yloxyphenyl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone?
formic acid;(4-propan-2-yloxyphenyl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone has a molecular weight of 425.49 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;(4-propan-2-yloxyphenyl)-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 154919142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).