1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea

C21H19ClN6O — CID 54337489

IUPAC1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2cc3c(Nc4cccc(Cl)c4)ncnc3[nH]2)cc1
InChIInChI=1S/C21H19ClN6O/c1-2-23-21(29)27-15-8-6-13(7-9-15)18-11-17-19(24-12-25-20(17)28-18)26-16-5-3-4-14(22)10-16/h3-12H,2H2,1H3,(H2,23,27,29)(H2,24,25,26,28)
InChIKeyTWNRMTYWTBYQQS-UHFFFAOYSA-N
MW406.88 g/mol
LogP5.16
Rot. Bonds5

About 1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea

1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea (PubChem CID 54337489) has the molecular formula C21H19ClN6O and a molecular weight of 406.88 g/mol. Its IUPAC name is 1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea.

Molecular Properties

Compound Name1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
PubChem CID54337489
Molecular FormulaC21H19ClN6O
Molecular Weight406.88 g/mol
Exact Mass406.13
IUPAC Name1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea
SMILESCCNC(=O)Nc1ccc(-c2cc3c(Nc4cccc(Cl)c4)ncnc3[nH]2)cc1
InChIInChI=1S/C21H19ClN6O/c1-2-23-21(29)27-15-8-6-13(7-9-15)18-11-17-19(24-12-25-20(17)28-18)26-16-5-3-4-14(22)10-16/h3-12H,2H2,1H3,(H2,23,27,29)(H2,24,25,26,28)
InChIKeyTWNRMTYWTBYQQS-UHFFFAOYSA-N
XLogP5.16
TPSA94.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.88
LogP ≤ 55.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea with MolForge

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Related Compounds

N-(3-chlorophenyl)-6-[4-(ethylamino)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 23282737
ethyl 3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 23282776
1-[3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-methylthiourea
CID 54371230
4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzamide
CID 69180796
ethyl 4-[4-(3-chloro-4-fluoroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]benzoate
CID 69179720
6-(bromomethyl)-N-(3-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 23282803
4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidine-6-carboxamide;pyrimidine
CID 174340828
2-[4-[[6-(4-tert-butylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-N-(3-fluorophenyl)acetamide
CID 162670218
3-amino-3-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]pentane-1,5-diol
CID 21262649
1-(3-chlorophenyl)-3-undecylurea
CID 4294975
7-chloro-N-(3-chlorophenyl)quinazolin-4-amine
CID 1475054
4-N-(3-chlorophenyl)quinazoline-4,7-diamine
CID 5328193

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?
The IUPAC name of 1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea (CID 54337489) is 1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea.
What is the SMILES notation for 1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?
The canonical SMILES for 1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea is CCNC(=O)Nc1ccc(-c2cc3c(Nc4cccc(Cl)c4)ncnc3[nH]2)cc1.
What is the InChIKey of 1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?
The InChIKey is TWNRMTYWTBYQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN6O/c1-2-23-21(29)27-15-8-6-13(7-9-15)18-11-17-19(24-12-25-20(17)28-18)26-16-5-3-4-14(22)10-16/h3-12H,2H2,1H3,(H2,23,27,29)(H2,24,25,26,28).
What are the key properties of 1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea?
1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea has a molecular weight of 406.88 g/mol, XLogP of 5.16, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(3-chloroanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]-3-ethylurea is sourced from PubChem (CID 54337489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).