N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C31H38F2N8O2 — CID 146561753

IUPACN-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES[H]/N=C/c1ccc(-c2cc(Nc3cc(NC(=O)C=C)c(N4CCC(N(CC)CC)CC4)cc3OC(F)F)ncn2)cc1NC
InChIInChI=1S/C31H38F2N8O2/c1-5-30(42)39-25-15-26(38-29-16-24(36-19-37-29)20-8-9-21(18-34)23(14-20)35-4)28(43-31(32)33)17-27(25)41-12-10-22(11-13-41)40(6-2)7-3/h5,8-9,14-19,22,31,34-35H,1,6-7,10-13H2,2-4H3,(H,39,42)(H,36,37,38)/b34-18+
InChIKeyYIGVQZKVJFWUOG-FABQOPTDSA-N
MW592.70 g/mol
LogP5.96
Rot. Bonds13

About N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 146561753) has the molecular formula C31H38F2N8O2 and a molecular weight of 592.70 g/mol. Its IUPAC name is N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID146561753
Molecular FormulaC31H38F2N8O2
Molecular Weight592.70 g/mol
Exact Mass592.31
IUPAC NameN-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILES[H]/N=C/c1ccc(-c2cc(Nc3cc(NC(=O)C=C)c(N4CCC(N(CC)CC)CC4)cc3OC(F)F)ncn2)cc1NC
InChIInChI=1S/C31H38F2N8O2/c1-5-30(42)39-25-15-26(38-29-16-24(36-19-37-29)20-8-9-21(18-34)23(14-20)35-4)28(43-31(32)33)17-27(25)41-12-10-22(11-13-41)40(6-2)7-3/h5,8-9,14-19,22,31,34-35H,1,6-7,10-13H2,2-4H3,(H,39,42)(H,36,37,38)/b34-18+
InChIKeyYIGVQZKVJFWUOG-FABQOPTDSA-N
XLogP5.96
TPSA118.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.70
LogP ≤ 55.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 146561753) is N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is [H]/N=C/c1ccc(-c2cc(Nc3cc(NC(=O)C=C)c(N4CCC(N(CC)CC)CC4)cc3OC(F)F)ncn2)cc1NC.
What is the InChIKey of N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is YIGVQZKVJFWUOG-FABQOPTDSA-N. The full InChI is InChI=1S/C31H38F2N8O2/c1-5-30(42)39-25-15-26(38-29-16-24(36-19-37-29)20-8-9-21(18-34)23(14-20)35-4)28(43-31(32)33)17-27(25)41-12-10-22(11-13-41)40(6-2)7-3/h5,8-9,14-19,22,31,34-35H,1,6-7,10-13H2,2-4H3,(H,39,42)(H,36,37,38)/b34-18+.
What are the key properties of N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 592.70 g/mol, XLogP of 5.96, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-[4-methanimidoyl-3-(methylamino)phenyl]pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146561753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).