methyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate

C24H27N7O3 — CID 122189173

IUPACmethyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C#N)c34)CC2)c1
InChIInChI=1S/C24H27N7O3/c1-30(2)14-24(23(33)29-18-6-4-5-16(11-18)22(32)34-3)7-9-31(10-8-24)21-19-17(12-25)13-26-20(19)27-15-28-21/h4-6,11,13,15H,7-10,14H2,1-3H3,(H,29,33)(H,26,27,28)
InChIKeyUVPTTYAFVRRFMP-UHFFFAOYSA-N
MW461.53 g/mol
LogP2.40
Rot. Bonds6

About methyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate

methyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate (PubChem CID 122189173) has the molecular formula C24H27N7O3 and a molecular weight of 461.53 g/mol. Its IUPAC name is methyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate
PubChem CID122189173
Molecular FormulaC24H27N7O3
Molecular Weight461.53 g/mol
Exact Mass461.22
IUPAC Namemethyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C#N)c34)CC2)c1
InChIInChI=1S/C24H27N7O3/c1-30(2)14-24(23(33)29-18-6-4-5-16(11-18)22(32)34-3)7-9-31(10-8-24)21-19-17(12-25)13-26-20(19)27-15-28-21/h4-6,11,13,15H,7-10,14H2,1-3H3,(H,29,33)(H,26,27,28)
InChIKeyUVPTTYAFVRRFMP-UHFFFAOYSA-N
XLogP2.40
TPSA127.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate?
The IUPAC name of methyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate (CID 122189173) is methyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate?
The canonical SMILES for methyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate is COC(=O)c1cccc(NC(=O)C2(CN(C)C)CCN(c3ncnc4[nH]cc(C#N)c34)CC2)c1.
What is the InChIKey of methyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate?
The InChIKey is UVPTTYAFVRRFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N7O3/c1-30(2)14-24(23(33)29-18-6-4-5-16(11-18)22(32)34-3)7-9-31(10-8-24)21-19-17(12-25)13-26-20(19)27-15-28-21/h4-6,11,13,15H,7-10,14H2,1-3H3,(H,29,33)(H,26,27,28).
What are the key properties of methyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate?
methyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate has a molecular weight of 461.53 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(5-cyano-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4-[(dimethylamino)methyl]piperidine-4-carbonyl]amino]benzoate is sourced from PubChem (CID 122189173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).