N-[6-[3-methyl-4-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

C29H32F3N7O3 — CID 118234016

IUPACN-[6-[3-methyl-4-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1cc(NC2CCN(C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H32F3N7O3/c1-17-11-23(42-26-15-25(33-16-34-26)38-27(40)18-3-4-18)5-6-24(17)37-28(41)36-22-13-19(29(30,31)32)12-21(14-22)35-20-7-9-39(2)10-8-20/h5-6,11-16,18,20,35H,3-4,7-10H2,1-2H3,(H2,36,37,41)(H,33,34,38,40)
InChIKeyMARSRTCUMWBFCS-UHFFFAOYSA-N
MW583.62 g/mol
LogP6.09
Rot. Bonds8

About N-[6-[3-methyl-4-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide

N-[6-[3-methyl-4-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (PubChem CID 118234016) has the molecular formula C29H32F3N7O3 and a molecular weight of 583.62 g/mol. Its IUPAC name is N-[6-[3-methyl-4-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[6-[3-methyl-4-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
PubChem CID118234016
Molecular FormulaC29H32F3N7O3
Molecular Weight583.62 g/mol
Exact Mass583.25
IUPAC NameN-[6-[3-methyl-4-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide
SMILESCc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1cc(NC2CCN(C)CC2)cc(C(F)(F)F)c1
InChIInChI=1S/C29H32F3N7O3/c1-17-11-23(42-26-15-25(33-16-34-26)38-27(40)18-3-4-18)5-6-24(17)37-28(41)36-22-13-19(29(30,31)32)12-21(14-22)35-20-7-9-39(2)10-8-20/h5-6,11-16,18,20,35H,3-4,7-10H2,1-2H3,(H2,36,37,41)(H,33,34,38,40)
InChIKeyMARSRTCUMWBFCS-UHFFFAOYSA-N
XLogP6.09
TPSA120.51 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.62
LogP ≤ 56.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[6-[3-methyl-4-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The IUPAC name of N-[6-[3-methyl-4-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide (CID 118234016) is N-[6-[3-methyl-4-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide.
What is the SMILES notation for N-[6-[3-methyl-4-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The canonical SMILES for N-[6-[3-methyl-4-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is Cc1cc(Oc2cc(NC(=O)C3CC3)ncn2)ccc1NC(=O)Nc1cc(NC2CCN(C)CC2)cc(C(F)(F)F)c1.
What is the InChIKey of N-[6-[3-methyl-4-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
The InChIKey is MARSRTCUMWBFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F3N7O3/c1-17-11-23(42-26-15-25(33-16-34-26)38-27(40)18-3-4-18)5-6-24(17)37-28(41)36-22-13-19(29(30,31)32)12-21(14-22)35-20-7-9-39(2)10-8-20/h5-6,11-16,18,20,35H,3-4,7-10H2,1-2H3,(H2,36,37,41)(H,33,34,38,40).
What are the key properties of N-[6-[3-methyl-4-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide?
N-[6-[3-methyl-4-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide has a molecular weight of 583.62 g/mol, XLogP of 6.09, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[3-methyl-4-[[3-[(1-methylpiperidin-4-yl)amino]-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyrimidin-4-yl]cyclopropanecarboxamide is sourced from PubChem (CID 118234016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).