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

C49H63N13O6 — CID 87609636

IUPAC1-[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide;1-methyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
SMILESCN(C)C(=O)C1(c2cc(N3CCOCC3)nc(-c3ccc(NC(=O)NC4CC4)cc3)n2)CC1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)cc(C3(C(=O)N4CCN(C)CC4)CC3)n2)cc1
InChIInChI=1S/C25H33N7O3.C24H30N6O3/c1-26-24(34)27-19-5-3-18(4-6-19)22-28-20(17-21(29-22)31-13-15-35-16-14-31)25(7-8-25)23(33)32-11-9-30(2)10-12-32;1-29(2)22(31)24(9-10-24)19-15-20(30-11-13-33-14-12-30)28-21(27-19)16-3-5-17(6-4-16)25-23(32)26-18-7-8-18/h3-6,17H,7-16H2,1-2H3,(H2,26,27,34);3-6,15,18H,7-14H2,1-2H3,(H2,25,26,32)
InChIKeyYBALUIFVYHJMBJ-UHFFFAOYSA-N
MW930.13 g/mol
LogP3.92
Rot. Bonds11

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

1-[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide;1-methyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea (PubChem CID 87609636) has the molecular formula C49H63N13O6 and a molecular weight of 930.13 g/mol. Its IUPAC name is 1-[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide;1-methyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea.

Molecular Properties

Compound Name1-[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide;1-methyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
PubChem CID87609636
Molecular FormulaC49H63N13O6
Molecular Weight930.13 g/mol
Exact Mass929.50
IUPAC Name1-[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide;1-methyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea
SMILESCN(C)C(=O)C1(c2cc(N3CCOCC3)nc(-c3ccc(NC(=O)NC4CC4)cc3)n2)CC1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)cc(C3(C(=O)N4CCN(C)CC4)CC3)n2)cc1
InChIInChI=1S/C25H33N7O3.C24H30N6O3/c1-26-24(34)27-19-5-3-18(4-6-19)22-28-20(17-21(29-22)31-13-15-35-16-14-31)25(7-8-25)23(33)32-11-9-30(2)10-12-32;1-29(2)22(31)24(9-10-24)19-15-20(30-11-13-33-14-12-30)28-21(27-19)16-3-5-17(6-4-16)25-23(32)26-18-7-8-18/h3-6,17H,7-16H2,1-2H3,(H2,26,27,34);3-6,15,18H,7-14H2,1-2H3,(H2,25,26,32)
InChIKeyYBALUIFVYHJMBJ-UHFFFAOYSA-N
XLogP3.92
TPSA202.62 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.13
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide;1-methyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
The IUPAC name of 1-[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide;1-methyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea (CID 87609636) is 1-[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide;1-methyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea.
What is the SMILES notation for 1-[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide;1-methyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
The canonical SMILES for 1-[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide;1-methyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea is CN(C)C(=O)C1(c2cc(N3CCOCC3)nc(-c3ccc(NC(=O)NC4CC4)cc3)n2)CC1.CNC(=O)Nc1ccc(-c2nc(N3CCOCC3)cc(C3(C(=O)N4CCN(C)CC4)CC3)n2)cc1.
What is the InChIKey of 1-[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide;1-methyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
The InChIKey is YBALUIFVYHJMBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N7O3.C24H30N6O3/c1-26-24(34)27-19-5-3-18(4-6-19)22-28-20(17-21(29-22)31-13-15-35-16-14-31)25(7-8-25)23(33)32-11-9-30(2)10-12-32;1-29(2)22(31)24(9-10-24)19-15-20(30-11-13-33-14-12-30)28-21(27-19)16-3-5-17(6-4-16)25-23(32)26-18-7-8-18/h3-6,17H,7-16H2,1-2H3,(H2,26,27,34);3-6,15,18H,7-14H2,1-2H3,(H2,25,26,32).
What are the key properties of 1-[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide;1-methyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea?
1-[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide;1-methyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea has a molecular weight of 930.13 g/mol, XLogP of 3.92, 11 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-(cyclopropylcarbamoylamino)phenyl]-6-morpholin-4-ylpyrimidin-4-yl]-N,N-dimethylcyclopropane-1-carboxamide;1-methyl-3-[4-[4-[1-(4-methylpiperazine-1-carbonyl)cyclopropyl]-6-morpholin-4-ylpyrimidin-2-yl]phenyl]urea is sourced from PubChem (CID 87609636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).