N-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide

C20H20Cl2N6O — CID 130234069

IUPACN-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide
SMILESCN(c1ncnc2[nH]ccc12)C1CN(C(=O)Nc2ccc(Cl)cc2Cl)CC12CC2
InChIInChI=1S/C20H20Cl2N6O/c1-27(18-13-4-7-23-17(13)24-11-25-18)16-9-28(10-20(16)5-6-20)19(29)26-15-3-2-12(21)8-14(15)22/h2-4,7-8,11,16H,5-6,9-10H2,1H3,(H,26,29)(H,23,24,25)
InChIKeyKRNMWFLASUZVPJ-UHFFFAOYSA-N
MW431.33 g/mol
LogP4.40
Rot. Bonds3

About N-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide

N-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide (PubChem CID 130234069) has the molecular formula C20H20Cl2N6O and a molecular weight of 431.33 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide
PubChem CID130234069
Molecular FormulaC20H20Cl2N6O
Molecular Weight431.33 g/mol
Exact Mass430.11
IUPAC NameN-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide
SMILESCN(c1ncnc2[nH]ccc12)C1CN(C(=O)Nc2ccc(Cl)cc2Cl)CC12CC2
InChIInChI=1S/C20H20Cl2N6O/c1-27(18-13-4-7-23-17(13)24-11-25-18)16-9-28(10-20(16)5-6-20)19(29)26-15-3-2-12(21)8-14(15)22/h2-4,7-8,11,16H,5-6,9-10H2,1H3,(H,26,29)(H,23,24,25)
InChIKeyKRNMWFLASUZVPJ-UHFFFAOYSA-N
XLogP4.40
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.33
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(7R)-5-ethylsulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911587
N-methyl-N-(5-propan-2-ylsulfonyl-5-azaspiro[2.4]heptan-7-yl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 130234072
N-[(7S)-5-(benzenesulfonyl)-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911559
N-methyl-N-[5-(3-methylphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 130234095
N-[(7R)-5-(4-methoxyphenyl)sulfonyl-5-azaspiro[2.4]heptan-7-yl]-N-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 118911588
[(3aS,6aR)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-(1-hydroxycyclopropyl)methanone
CID 71620802
N-(2,4-dichlorophenyl)-3-methylpiperidine-1-carboxamide
CID 4591854
(4R,5R)-N-(2,4-dichlorophenyl)-4-methoxy-7-azaspiro[4.5]decane-7-carboxamide
CID 135112734
(3R,4R)-4-methyl-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]piperidine-1-carboxylic acid
CID 57434379
5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-N-(1,3,4-thiadiazol-2-yl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxamide
CID 78136864
(3R)-1-[(2,4-dichlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81120293
1-[(2,4-dichlorophenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63123416

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide?
The IUPAC name of N-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide (CID 130234069) is N-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide.
What is the SMILES notation for N-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide?
The canonical SMILES for N-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide is CN(c1ncnc2[nH]ccc12)C1CN(C(=O)Nc2ccc(Cl)cc2Cl)CC12CC2.
What is the InChIKey of N-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide?
The InChIKey is KRNMWFLASUZVPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N6O/c1-27(18-13-4-7-23-17(13)24-11-25-18)16-9-28(10-20(16)5-6-20)19(29)26-15-3-2-12(21)8-14(15)22/h2-4,7-8,11,16H,5-6,9-10H2,1H3,(H,26,29)(H,23,24,25).
What are the key properties of N-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide?
N-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide has a molecular weight of 431.33 g/mol, XLogP of 4.40, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-7-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-5-azaspiro[2.4]heptane-5-carboxamide is sourced from PubChem (CID 130234069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).