[3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate

C22H24N6O3 — CID 162362124

IUPAC[3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate
SMILESCc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIInChI=1S/C22H24N6O3/c1-14-12-23-20-18(14)19(24-13-25-20)15-7-9-28(10-8-15)21(29)26-16-5-4-6-17(11-16)31-22(30)27(2)3/h4-7,11-13H,8-10H2,1-3H3,(H,26,29)(H,23,24,25)
InChIKeyMXDDCFQKKVAILE-UHFFFAOYSA-N
MW420.47 g/mol
LogP3.65
Rot. Bonds3

About [3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate

[3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate (PubChem CID 162362124) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is [3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate
PubChem CID162362124
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC Name[3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate
SMILESCc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12
InChIInChI=1S/C22H24N6O3/c1-14-12-23-20-18(14)19(24-13-25-20)15-7-9-28(10-8-15)21(29)26-16-5-4-6-17(11-16)31-22(30)27(2)3/h4-7,11-13H,8-10H2,1-3H3,(H,26,29)(H,23,24,25)
InChIKeyMXDDCFQKKVAILE-UHFFFAOYSA-N
XLogP3.65
TPSA103.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
The IUPAC name of [3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate (CID 162362124) is [3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate.
What is the SMILES notation for [3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
The canonical SMILES for [3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate is Cc1c[nH]c2ncnc(C3=CCN(C(=O)Nc4cccc(OC(=O)N(C)C)c4)CC3)c12.
What is the InChIKey of [3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
The InChIKey is MXDDCFQKKVAILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-14-12-23-20-18(14)19(24-13-25-20)15-7-9-28(10-8-15)21(29)26-16-5-4-6-17(11-16)31-22(30)27(2)3/h4-7,11-13H,8-10H2,1-3H3,(H,26,29)(H,23,24,25).
What are the key properties of [3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate?
[3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate has a molecular weight of 420.47 g/mol, XLogP of 3.65, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-3,6-dihydro-2H-pyridine-1-carbonyl]amino]phenyl] N,N-dimethylcarbamate is sourced from PubChem (CID 162362124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).