4-[4-[(2-cyclopropyl-2-fluoropropyl)-ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethylidene)benzamide

About 4-[4-[(2-cyclopropyl-2-fluoropropyl)-ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethylidene)benzamide

4-[4-[(2-cyclopropyl-2-fluoropropyl)-ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethylidene)benzamide (PubChem CID 143459310) has the molecular formula C25H27F4N7OS and a molecular weight of 549.60 g/mol. Its IUPAC name is 4-[4-[(2-cyclopropyl-2-fluoropropyl)-ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethylidene)benzamide.

Molecular Properties

Compound Name	4-[4-[(2-cyclopropyl-2-fluoropropyl)-ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethylidene)benzamide
PubChem CID	143459310
Molecular Formula	C25H27F4N7OS
Molecular Weight	549.60 g/mol
Exact Mass	549.19
IUPAC Name	4-[4-[(2-cyclopropyl-2-fluoropropyl)-ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethylidene)benzamide
SMILES	CCN(CC(C)(F)C1CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(C(=O)/N=C/C(F)(F)F)cc2)n1
InChI	InChI=1S/C25H27F4N7OS/c1-4-36(14-24(3,26)17-7-8-17)21-12-19(31-20-11-15(2)34-35-20)32-23(33-21)38-18-9-5-16(6-10-18)22(37)30-13-25(27,28)29/h5-6,9-13,17H,4,7-8,14H2,1-3H3,(H2,31,32,33,34,35)/b30-13+
InChIKey	GYVMZTQVAZWKRF-VVEOGCPPSA-N
XLogP	6.14
TPSA	99.16 Å²
H-Bond Donors	2
H-Bond Acceptors	7
Rotatable Bonds	10
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.60
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2-cyclopropyl-2-fluoropropyl)-ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethylidene)benzamide?

The IUPAC name of 4-[4-[(2-cyclopropyl-2-fluoropropyl)-ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethylidene)benzamide (CID 143459310) is 4-[4-[(2-cyclopropyl-2-fluoropropyl)-ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethylidene)benzamide.

What is the SMILES notation for 4-[4-[(2-cyclopropyl-2-fluoropropyl)-ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethylidene)benzamide?

The canonical SMILES for 4-[4-[(2-cyclopropyl-2-fluoropropyl)-ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethylidene)benzamide is CCN(CC(C)(F)C1CC1)c1cc(Nc2cc(C)[nH]n2)nc(Sc2ccc(C(=O)/N=C/C(F)(F)F)cc2)n1.

What is the InChIKey of 4-[4-[(2-cyclopropyl-2-fluoropropyl)-ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethylidene)benzamide?

The InChIKey is GYVMZTQVAZWKRF-VVEOGCPPSA-N. The full InChI is InChI=1S/C25H27F4N7OS/c1-4-36(14-24(3,26)17-7-8-17)21-12-19(31-20-11-15(2)34-35-20)32-23(33-21)38-18-9-5-16(6-10-18)22(37)30-13-25(27,28)29/h5-6,9-13,17H,4,7-8,14H2,1-3H3,(H2,31,32,33,34,35)/b30-13+.

What are the key properties of 4-[4-[(2-cyclopropyl-2-fluoropropyl)-ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethylidene)benzamide?

4-[4-[(2-cyclopropyl-2-fluoropropyl)-ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethylidene)benzamide has a molecular weight of 549.60 g/mol, XLogP of 6.14, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(2-cyclopropyl-2-fluoropropyl)-ethylamino]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanyl-N-(2,2,2-trifluoroethylidene)benzamide is sourced from PubChem (CID 143459310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).