1-(2,6-dichloro-4-pyridinyl)-3-[[4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]urea

C15H16Cl2N8O — CID 164608914

IUPAC1-(2,6-dichloro-4-pyridinyl)-3-[[4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]urea
SMILESCN(C)c1nc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2c1ccn2C
InChIInChI=1S/C15H16Cl2N8O/c1-24(2)12-9-4-5-25(3)13(9)21-14(20-12)22-23-15(26)18-8-6-10(16)19-11(17)7-8/h4-7H,1-3H3,(H,20,21,22)(H2,18,19,23,26)
InChIKeyWYEQXQKRQDNQHZ-UHFFFAOYSA-N
MW395.25 g/mol
LogP2.88
Rot. Bonds4

About 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]urea

1-(2,6-dichloro-4-pyridinyl)-3-[[4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]urea (PubChem CID 164608914) has the molecular formula C15H16Cl2N8O and a molecular weight of 395.25 g/mol. Its IUPAC name is 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]urea.

Molecular Properties

Compound Name1-(2,6-dichloro-4-pyridinyl)-3-[[4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]urea
PubChem CID164608914
Molecular FormulaC15H16Cl2N8O
Molecular Weight395.25 g/mol
Exact Mass394.08
IUPAC Name1-(2,6-dichloro-4-pyridinyl)-3-[[4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]urea
SMILESCN(C)c1nc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2c1ccn2C
InChIInChI=1S/C15H16Cl2N8O/c1-24(2)12-9-4-5-25(3)13(9)21-14(20-12)22-23-15(26)18-8-6-10(16)19-11(17)7-8/h4-7H,1-3H3,(H,20,21,22)(H2,18,19,23,26)
InChIKeyWYEQXQKRQDNQHZ-UHFFFAOYSA-N
XLogP2.88
TPSA100.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-chloro-1-methylpyrrolo[2,3-b]pyridine-4-carboxylic acid
CID 169206112
1-(3,5-dichloroanilino)-3-(2,6-dichloro-4-pyridinyl)urea
CID 2781839
methyl 6-chloro-1-methylpyrrolo[2,3-b]pyridine-4-carboxylate
CID 169206521
[2-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidin-4-yl] N-phenylcarbamate
CID 143605670
1-(2,6-dichloro-4-pyridinyl)-3-prop-2-enylurea
CID 3866775
1-(2,6-dichloro-4-pyridinyl)-3-(2,2-dimethylpropyl)urea
CID 3334916
1-[(5-methyl-[1,2,4]triazino[5,6-b]indol-3-yl)amino]-3-phenylurea
CID 10806537
1-(2-chloroanilino)-3-(3,4-dichlorophenyl)urea
CID 27165302
3-chloro-N,N-dimethylisoquinolin-1-amine
CID 57431935
1-[[4,6-bis[(4-fluorophenyl)methylamino]-1,3,5-triazin-2-yl]amino]-3-(4-chlorophenyl)urea
CID 178078599
ethyl 4-chloro-1,6-dimethylpyrrolo[2,3-b]pyridine-5-carboxylate
CID 135395277
1-(2,6-dichloro-4-pyridinyl)-3-[4-(thiadiazol-4-yl)phenyl]urea
CID 2796840

Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]urea?
The IUPAC name of 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]urea (CID 164608914) is 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]urea.
What is the SMILES notation for 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]urea?
The canonical SMILES for 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]urea is CN(C)c1nc(NNC(=O)Nc2cc(Cl)nc(Cl)c2)nc2c1ccn2C.
What is the InChIKey of 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]urea?
The InChIKey is WYEQXQKRQDNQHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Cl2N8O/c1-24(2)12-9-4-5-25(3)13(9)21-14(20-12)22-23-15(26)18-8-6-10(16)19-11(17)7-8/h4-7H,1-3H3,(H,20,21,22)(H2,18,19,23,26).
What are the key properties of 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]urea?
1-(2,6-dichloro-4-pyridinyl)-3-[[4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]urea has a molecular weight of 395.25 g/mol, XLogP of 2.88, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dichloro-4-pyridinyl)-3-[[4-(dimethylamino)-7-methylpyrrolo[2,3-d]pyrimidin-2-yl]amino]urea is sourced from PubChem (CID 164608914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).