1-cyclopropyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea;1-[2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide

C50H65N13O7 — CID 87597733

IUPAC1-cyclopropyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea;1-[2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide
SMILESCN(C)C(=O)C1(c2cc(N3CCOCC3)nc(-c3ccc(NC(=O)NCCO)cc3)n2)CC1.CN1CCN(C(=O)C2(c3cc(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)n3)CC2)CC1
InChIInChI=1S/C27H35N7O3.C23H30N6O4/c1-32-10-12-34(13-11-32)25(35)27(8-9-27)22-18-23(33-14-16-37-17-15-33)31-24(30-22)19-2-4-20(5-3-19)28-26(36)29-21-6-7-21;1-28(2)21(31)23(7-8-23)18-15-19(29-10-13-33-14-11-29)27-20(26-18)16-3-5-17(6-4-16)25-22(32)24-9-12-30/h2-5,18,21H,6-17H2,1H3,(H2,28,29,36);3-6,15,30H,7-14H2,1-2H3,(H2,24,25,32)
InChIKeyIYEFFVQRKQGTMH-UHFFFAOYSA-N
MW960.15 g/mol
LogP3.28
Rot. Bonds13

About 1-cyclopropyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea;1-[2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide

1-cyclopropyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea;1-[2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide (PubChem CID 87597733) has the molecular formula C50H65N13O7 and a molecular weight of 960.15 g/mol. Its IUPAC name is 1-cyclopropyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea;1-[2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-cyclopropyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea;1-[2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide
PubChem CID87597733
Molecular FormulaC50H65N13O7
Molecular Weight960.15 g/mol
Exact Mass959.51
IUPAC Name1-cyclopropyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea;1-[2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide
SMILESCN(C)C(=O)C1(c2cc(N3CCOCC3)nc(-c3ccc(NC(=O)NCCO)cc3)n2)CC1.CN1CCN(C(=O)C2(c3cc(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)n3)CC2)CC1
InChIInChI=1S/C27H35N7O3.C23H30N6O4/c1-32-10-12-34(13-11-32)25(35)27(8-9-27)22-18-23(33-14-16-37-17-15-33)31-24(30-22)19-2-4-20(5-3-19)28-26(36)29-21-6-7-21;1-28(2)21(31)23(7-8-23)18-15-19(29-10-13-33-14-11-29)27-20(26-18)16-3-5-17(6-4-16)25-22(32)24-9-12-30/h2-5,18,21H,6-17H2,1H3,(H2,28,29,36);3-6,15,30H,7-14H2,1-2H3,(H2,24,25,32)
InChIKeyIYEFFVQRKQGTMH-UHFFFAOYSA-N
XLogP3.28
TPSA222.85 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500960.15
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 1-cyclopropyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea;1-[2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea;1-[2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide?
The IUPAC name of 1-cyclopropyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea;1-[2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide (CID 87597733) is 1-cyclopropyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea;1-[2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide.
What is the SMILES notation for 1-cyclopropyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea;1-[2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide?
The canonical SMILES for 1-cyclopropyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea;1-[2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide is CN(C)C(=O)C1(c2cc(N3CCOCC3)nc(-c3ccc(NC(=O)NCCO)cc3)n2)CC1.CN1CCN(C(=O)C2(c3cc(N4CCOCC4)nc(-c4ccc(NC(=O)NC5CC5)cc4)n3)CC2)CC1.
What is the InChIKey of 1-cyclopropyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea;1-[2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide?
The InChIKey is IYEFFVQRKQGTMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O3.C23H30N6O4/c1-32-10-12-34(13-11-32)25(35)27(8-9-27)22-18-23(33-14-16-37-17-15-33)31-24(30-22)19-2-4-20(5-3-19)28-26(36)29-21-6-7-21;1-28(2)21(31)23(7-8-23)18-15-19(29-10-13-33-14-11-29)27-20(26-18)16-3-5-17(6-4-16)25-22(32)24-9-12-30/h2-5,18,21H,6-17H2,1H3,(H2,28,29,36);3-6,15,30H,7-14H2,1-2H3,(H2,24,25,32).
What are the key properties of 1-cyclopropyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea;1-[2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide?
1-cyclopropyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea;1-[2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide has a molecular weight of 960.15 g/mol, XLogP of 3.28, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea;1-[2-[4-(2-hydroxyethylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide is sourced from PubChem (CID 87597733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).