N-[3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

C30H38N8O3 — CID 118352197

IUPACN-[3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N(CC)CC)CC4)cc3OC)n2)c1
InChIInChI=1S/C30H38N8O3/c1-5-28(39)32-21-9-8-10-22(19-21)33-30(40)36-27-13-16-31-29(35-27)34-25-12-11-24(20-26(25)41-4)38-17-14-23(15-18-38)37(6-2)7-3/h5,8-13,16,19-20,23H,1,6-7,14-15,17-18H2,2-4H3,(H,32,39)(H3,31,33,34,35,36,40)
InChIKeyMMIVMSNIAOAVSX-UHFFFAOYSA-N
MW558.69 g/mol
LogP5.31
Rot. Bonds11

About N-[3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

N-[3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide (PubChem CID 118352197) has the molecular formula C30H38N8O3 and a molecular weight of 558.69 g/mol. Its IUPAC name is N-[3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
PubChem CID118352197
Molecular FormulaC30H38N8O3
Molecular Weight558.69 g/mol
Exact Mass558.31
IUPAC NameN-[3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N(CC)CC)CC4)cc3OC)n2)c1
InChIInChI=1S/C30H38N8O3/c1-5-28(39)32-21-9-8-10-22(19-21)33-30(40)36-27-13-16-31-29(35-27)34-25-12-11-24(20-26(25)41-4)38-17-14-23(15-18-38)37(6-2)7-3/h5,8-13,16,19-20,23H,1,6-7,14-15,17-18H2,2-4H3,(H,32,39)(H3,31,33,34,35,36,40)
InChIKeyMMIVMSNIAOAVSX-UHFFFAOYSA-N
XLogP5.31
TPSA123.75 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.69
LogP ≤ 55.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide (CID 118352197) is N-[3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N(CC)CC)CC4)cc3OC)n2)c1.
What is the InChIKey of N-[3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The InChIKey is MMIVMSNIAOAVSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O3/c1-5-28(39)32-21-9-8-10-22(19-21)33-30(40)36-27-13-16-31-29(35-27)34-25-12-11-24(20-26(25)41-4)38-17-14-23(15-18-38)37(6-2)7-3/h5,8-13,16,19-20,23H,1,6-7,14-15,17-18H2,2-4H3,(H,32,39)(H3,31,33,34,35,36,40).
What are the key properties of N-[3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
N-[3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide has a molecular weight of 558.69 g/mol, XLogP of 5.31, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[4-[4-(diethylamino)piperidin-1-yl]-2-methoxyanilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 118352197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).