N,N,2-trimethyl-2-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanamide

C31H38F3N7O — CID 68951672

IUPACN,N,2-trimethyl-2-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanamide
SMILESCC1CCCN1c1nc2c(c(Nc3ccc(C(C)(C)C(=O)N(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C31H38F3N7O/c1-20-8-7-17-41(20)29-37-25-15-19-40(27-24(31(32,33)34)9-6-16-35-27)18-14-23(25)26(38-29)36-22-12-10-21(11-13-22)30(2,3)28(42)39(4)5/h6,9-13,16,20H,7-8,14-15,17-19H2,1-5H3,(H,36,37,38)
InChIKeyWGQONVPFJXLGJG-UHFFFAOYSA-N
MW581.69 g/mol
LogP5.59
Rot. Bonds6

About N,N,2-trimethyl-2-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanamide

N,N,2-trimethyl-2-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanamide (PubChem CID 68951672) has the molecular formula C31H38F3N7O and a molecular weight of 581.69 g/mol. Its IUPAC name is N,N,2-trimethyl-2-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN,N,2-trimethyl-2-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanamide
PubChem CID68951672
Molecular FormulaC31H38F3N7O
Molecular Weight581.69 g/mol
Exact Mass581.31
IUPAC NameN,N,2-trimethyl-2-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanamide
SMILESCC1CCCN1c1nc2c(c(Nc3ccc(C(C)(C)C(=O)N(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2
InChIInChI=1S/C31H38F3N7O/c1-20-8-7-17-41(20)29-37-25-15-19-40(27-24(31(32,33)34)9-6-16-35-27)18-14-23(25)26(38-29)36-22-12-10-21(11-13-22)30(2,3)28(42)39(4)5/h6,9-13,16,20H,7-8,14-15,17-19H2,1-5H3,(H,36,37,38)
InChIKeyWGQONVPFJXLGJG-UHFFFAOYSA-N
XLogP5.59
TPSA77.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N,N,2-trimethyl-2-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-2-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanamide?
The IUPAC name of N,N,2-trimethyl-2-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanamide (CID 68951672) is N,N,2-trimethyl-2-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanamide.
What is the SMILES notation for N,N,2-trimethyl-2-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanamide?
The canonical SMILES for N,N,2-trimethyl-2-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanamide is CC1CCCN1c1nc2c(c(Nc3ccc(C(C)(C)C(=O)N(C)C)cc3)n1)CCN(c1ncccc1C(F)(F)F)CC2.
What is the InChIKey of N,N,2-trimethyl-2-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanamide?
The InChIKey is WGQONVPFJXLGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38F3N7O/c1-20-8-7-17-41(20)29-37-25-15-19-40(27-24(31(32,33)34)9-6-16-35-27)18-14-23(25)26(38-29)36-22-12-10-21(11-13-22)30(2,3)28(42)39(4)5/h6,9-13,16,20H,7-8,14-15,17-19H2,1-5H3,(H,36,37,38).
What are the key properties of N,N,2-trimethyl-2-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanamide?
N,N,2-trimethyl-2-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanamide has a molecular weight of 581.69 g/mol, XLogP of 5.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-2-[4-[[2-(2-methylpyrrolidin-1-yl)-7-[3-(trifluoromethyl)-2-pyridinyl]-5,6,8,9-tetrahydropyrimido[4,5-d]azepin-4-yl]amino]phenyl]propanamide is sourced from PubChem (CID 68951672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).