1-[6-chloro-6-[[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexa-2,4-dien-1-yl]-3-cyclopropylurea

C29H33ClN6O4 — CID 69157494

IUPAC1-[6-chloro-6-[[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexa-2,4-dien-1-yl]-3-cyclopropylurea
SMILESO=C(NC1CC1)NC1C=CC=CC1(Cl)Oc1ncnc2[nH]c(-c3ccc(OC[C@H](O)CN4CCCC4)cc3)cc12
InChIInChI=1S/C29H33ClN6O4/c30-29(12-2-1-5-25(29)35-28(38)33-20-8-9-20)40-27-23-15-24(34-26(23)31-18-32-27)19-6-10-22(11-7-19)39-17-21(37)16-36-13-3-4-14-36/h1-2,5-7,10-12,15,18,20-21,25,37H,3-4,8-9,13-14,16-17H2,(H,31,32,34)(H2,33,35,38)/t21-,25?,29?/m1/s1
InChIKeyRGQGRLLUKNXXOX-KQACFBEISA-N
MW565.07 g/mol
LogP3.73
Rot. Bonds10

About 1-[6-chloro-6-[[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexa-2,4-dien-1-yl]-3-cyclopropylurea

1-[6-chloro-6-[[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexa-2,4-dien-1-yl]-3-cyclopropylurea (PubChem CID 69157494) has the molecular formula C29H33ClN6O4 and a molecular weight of 565.07 g/mol. Its IUPAC name is 1-[6-chloro-6-[[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexa-2,4-dien-1-yl]-3-cyclopropylurea.

Molecular Properties

Compound Name1-[6-chloro-6-[[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexa-2,4-dien-1-yl]-3-cyclopropylurea
PubChem CID69157494
Molecular FormulaC29H33ClN6O4
Molecular Weight565.07 g/mol
Exact Mass564.23
IUPAC Name1-[6-chloro-6-[[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexa-2,4-dien-1-yl]-3-cyclopropylurea
SMILESO=C(NC1CC1)NC1C=CC=CC1(Cl)Oc1ncnc2[nH]c(-c3ccc(OC[C@H](O)CN4CCCC4)cc3)cc12
InChIInChI=1S/C29H33ClN6O4/c30-29(12-2-1-5-25(29)35-28(38)33-20-8-9-20)40-27-23-15-24(34-26(23)31-18-32-27)19-6-10-22(11-7-19)39-17-21(37)16-36-13-3-4-14-36/h1-2,5-7,10-12,15,18,20-21,25,37H,3-4,8-9,13-14,16-17H2,(H,31,32,34)(H2,33,35,38)/t21-,25?,29?/m1/s1
InChIKeyRGQGRLLUKNXXOX-KQACFBEISA-N
XLogP3.73
TPSA124.63 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.07
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 1-[6-chloro-6-[[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexa-2,4-dien-1-yl]-3-cyclopropylurea 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

1-cyclopropyl-3-[2-fluoro-4-[[2-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-1H-indol-4-yl]oxy]phenyl]urea
CID 58674866
N-cyclopropyl-2-[4-[2-hydroxy-3-(4-phenylphenoxy)propyl]piperazin-1-yl]propanamide
CID 43039511
1-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-3-phenylurea
CID 86831832
1-(4-methylphenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 3145443
1-[(2R)-2-hydroxy-3-(4-phenylphenoxy)propyl]piperidine-4-carboxamide
CID 2520625
1-(4-aminophenoxy)-3-(azocan-1-yl)propan-2-ol
CID 43364549
1-[4-(2-hydroxy-3-piperidin-1-ylpropoxy)phenyl]ethanone;hydrochloride
CID 16806994
5-chloro-N-[1-[2-hydroxy-3-(4-methylphenoxy)propyl]piperidin-4-yl]-1,3-benzothiazole-2-carboxamide
CID 163879377
N-[4-(2-hydroxy-3-pyrrolidin-1-ylpropoxy)phenyl]acetamide chloride
CID 46863837
1-[4-(aminomethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 43253320
1-[4-(azepan-1-ylmethyl)phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 172660340
1-[2-chloro-4-[7-[(2S)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]-6-isocyanoquinolin-4-yl]oxyphenyl]-3-cyclopropylurea
CID 58931034

Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-6-[[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexa-2,4-dien-1-yl]-3-cyclopropylurea?
The IUPAC name of 1-[6-chloro-6-[[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexa-2,4-dien-1-yl]-3-cyclopropylurea (CID 69157494) is 1-[6-chloro-6-[[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexa-2,4-dien-1-yl]-3-cyclopropylurea.
What is the SMILES notation for 1-[6-chloro-6-[[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexa-2,4-dien-1-yl]-3-cyclopropylurea?
The canonical SMILES for 1-[6-chloro-6-[[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexa-2,4-dien-1-yl]-3-cyclopropylurea is O=C(NC1CC1)NC1C=CC=CC1(Cl)Oc1ncnc2[nH]c(-c3ccc(OC[C@H](O)CN4CCCC4)cc3)cc12.
What is the InChIKey of 1-[6-chloro-6-[[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexa-2,4-dien-1-yl]-3-cyclopropylurea?
The InChIKey is RGQGRLLUKNXXOX-KQACFBEISA-N. The full InChI is InChI=1S/C29H33ClN6O4/c30-29(12-2-1-5-25(29)35-28(38)33-20-8-9-20)40-27-23-15-24(34-26(23)31-18-32-27)19-6-10-22(11-7-19)39-17-21(37)16-36-13-3-4-14-36/h1-2,5-7,10-12,15,18,20-21,25,37H,3-4,8-9,13-14,16-17H2,(H,31,32,34)(H2,33,35,38)/t21-,25?,29?/m1/s1.
What are the key properties of 1-[6-chloro-6-[[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexa-2,4-dien-1-yl]-3-cyclopropylurea?
1-[6-chloro-6-[[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexa-2,4-dien-1-yl]-3-cyclopropylurea has a molecular weight of 565.07 g/mol, XLogP of 3.73, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-6-[[6-[4-[(2R)-2-hydroxy-3-pyrrolidin-1-ylpropoxy]phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]cyclohexa-2,4-dien-1-yl]-3-cyclopropylurea is sourced from PubChem (CID 69157494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).