1-cyclohexyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]aniline

C59H67N9O — CID 157097152

IUPAC1-cyclohexyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]aniline
SMILESCN1CCN(Cc2ccc(-c3cnc4c(c3)C(c3ccc(N)cc3)=CC4)cc2)CC1.CN1CCN(Cc2ccc(-c3cnc4c(c3)C(c3ccc(NC(=O)NC5CCCCC5)cc3)=CC4)cc2)CC1
InChIInChI=1S/C33H39N5O.C26H28N4/c1-37-17-19-38(20-18-37)23-24-7-9-25(10-8-24)27-21-31-30(15-16-32(31)34-22-27)26-11-13-29(14-12-26)36-33(39)35-28-5-3-2-4-6-28;1-29-12-14-30(15-13-29)18-19-2-4-20(5-3-19)22-16-25-24(10-11-26(25)28-17-22)21-6-8-23(27)9-7-21/h7-15,21-22,28H,2-6,16-20,23H2,1H3,(H2,35,36,39);2-10,16-17H,11-15,18,27H2,1H3
InChIKeyAFIOWSKMEWFBGW-UHFFFAOYSA-N
MW918.25 g/mol
LogP10.00
Rot. Bonds10

About 1-cyclohexyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]aniline

1-cyclohexyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]aniline (PubChem CID 157097152) has the molecular formula C59H67N9O and a molecular weight of 918.25 g/mol. Its IUPAC name is 1-cyclohexyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]aniline.

Molecular Properties

Compound Name1-cyclohexyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]aniline
PubChem CID157097152
Molecular FormulaC59H67N9O
Molecular Weight918.25 g/mol
Exact Mass917.55
IUPAC Name1-cyclohexyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]aniline
SMILESCN1CCN(Cc2ccc(-c3cnc4c(c3)C(c3ccc(N)cc3)=CC4)cc2)CC1.CN1CCN(Cc2ccc(-c3cnc4c(c3)C(c3ccc(NC(=O)NC5CCCCC5)cc3)=CC4)cc2)CC1
InChIInChI=1S/C33H39N5O.C26H28N4/c1-37-17-19-38(20-18-37)23-24-7-9-25(10-8-24)27-21-31-30(15-16-32(31)34-22-27)26-11-13-29(14-12-26)36-33(39)35-28-5-3-2-4-6-28;1-29-12-14-30(15-13-29)18-19-2-4-20(5-3-19)22-16-25-24(10-11-26(25)28-17-22)21-6-8-23(27)9-7-21/h7-15,21-22,28H,2-6,16-20,23H2,1H3,(H2,35,36,39);2-10,16-17H,11-15,18,27H2,1H3
InChIKeyAFIOWSKMEWFBGW-UHFFFAOYSA-N
XLogP10.00
TPSA105.89 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500918.25
LogP ≤ 510.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-cyclohexyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-cyclohexyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]aniline?
The IUPAC name of 1-cyclohexyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]aniline (CID 157097152) is 1-cyclohexyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]aniline.
What is the SMILES notation for 1-cyclohexyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]aniline?
The canonical SMILES for 1-cyclohexyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]aniline is CN1CCN(Cc2ccc(-c3cnc4c(c3)C(c3ccc(N)cc3)=CC4)cc2)CC1.CN1CCN(Cc2ccc(-c3cnc4c(c3)C(c3ccc(NC(=O)NC5CCCCC5)cc3)=CC4)cc2)CC1.
What is the InChIKey of 1-cyclohexyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]aniline?
The InChIKey is AFIOWSKMEWFBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O.C26H28N4/c1-37-17-19-38(20-18-37)23-24-7-9-25(10-8-24)27-21-31-30(15-16-32(31)34-22-27)26-11-13-29(14-12-26)36-33(39)35-28-5-3-2-4-6-28;1-29-12-14-30(15-13-29)18-19-2-4-20(5-3-19)22-16-25-24(10-11-26(25)28-17-22)21-6-8-23(27)9-7-21/h7-15,21-22,28H,2-6,16-20,23H2,1H3,(H2,35,36,39);2-10,16-17H,11-15,18,27H2,1H3.
What are the key properties of 1-cyclohexyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]aniline?
1-cyclohexyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]aniline has a molecular weight of 918.25 g/mol, XLogP of 10.00, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclohexyl-3-[4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]phenyl]urea;4-[3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]-7H-cyclopenta[b]pyridin-5-yl]aniline is sourced from PubChem (CID 157097152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).