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

C31H36F2N8O2 — CID 146498166

IUPACN-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC(F)F)cc1N1CCC(N(CC)CC)CC1
InChIInChI=1S/C31H36F2N8O2/c1-5-30(42)38-24-15-25(28(43-31(32)33)17-27(24)41-12-10-22(11-13-41)40(6-2)7-3)37-29-16-23(34-19-35-29)20-8-9-21-18-36-39(4)26(21)14-20/h5,8-9,14-19,22,31H,1,6-7,10-13H2,2-4H3,(H,38,42)(H,34,35,37)
InChIKeyAOHLAKZPMQHDHD-UHFFFAOYSA-N
MW590.68 g/mol
LogP5.81
Rot. Bonds11

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

N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 146498166) has the molecular formula C31H36F2N8O2 and a molecular weight of 590.68 g/mol. Its IUPAC name is N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID146498166
Molecular FormulaC31H36F2N8O2
Molecular Weight590.68 g/mol
Exact Mass590.29
IUPAC NameN-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC(F)F)cc1N1CCC(N(CC)CC)CC1
InChIInChI=1S/C31H36F2N8O2/c1-5-30(42)38-24-15-25(28(43-31(32)33)17-27(24)41-12-10-22(11-13-41)40(6-2)7-3)37-29-16-23(34-19-35-29)20-8-9-21-18-36-39(4)26(21)14-20/h5,8-9,14-19,22,31H,1,6-7,10-13H2,2-4H3,(H,38,42)(H,34,35,37)
InChIKeyAOHLAKZPMQHDHD-UHFFFAOYSA-N
XLogP5.81
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.68
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 146498166) is N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)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-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2cc(-c3ccc4cnn(C)c4c3)ncn2)c(OC(F)F)cc1N1CCC(N(CC)CC)CC1.
What is the InChIKey of N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is AOHLAKZPMQHDHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N8O2/c1-5-30(42)38-24-15-25(28(43-31(32)33)17-27(24)41-12-10-22(11-13-41)40(6-2)7-3)37-29-16-23(34-19-35-29)20-8-9-21-18-36-39(4)26(21)14-20/h5,8-9,14-19,22,31H,1,6-7,10-13H2,2-4H3,(H,38,42)(H,34,35,37).
What are the key properties of N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[2-[4-(diethylamino)piperidin-1-yl]-4-(difluoromethoxy)-5-[[6-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 590.68 g/mol, XLogP of 5.81, 11 rotatable bonds, 2 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-(1-methylindazol-6-yl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 146498166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).