N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

C28H29F3N8O3 — CID 135267989

IUPACN-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)C5CC5)CC4)nc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C28H29F3N8O3/c1-3-23(40)33-18-5-4-6-19(15-18)34-24-20(28(29,30)31)16-32-27(37-24)35-21-9-10-22(36-25(21)42-2)38-11-13-39(14-12-38)26(41)17-7-8-17/h3-6,9-10,15-17H,1,7-8,11-14H2,2H3,(H,33,40)(H2,32,34,35,37)
InChIKeyYUPOQZGTZJSACK-UHFFFAOYSA-N
MW582.59 g/mol
LogP4.57
Rot. Bonds9

About N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 135267989) has the molecular formula C28H29F3N8O3 and a molecular weight of 582.59 g/mol. Its IUPAC name is N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID135267989
Molecular FormulaC28H29F3N8O3
Molecular Weight582.59 g/mol
Exact Mass582.23
IUPAC NameN-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)C5CC5)CC4)nc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C28H29F3N8O3/c1-3-23(40)33-18-5-4-6-19(15-18)34-24-20(28(29,30)31)16-32-27(37-24)35-21-9-10-22(36-25(21)42-2)38-11-13-39(14-12-38)26(41)17-7-8-17/h3-6,9-10,15-17H,1,7-8,11-14H2,2H3,(H,33,40)(H2,32,34,35,37)
InChIKeyYUPOQZGTZJSACK-UHFFFAOYSA-N
XLogP4.57
TPSA124.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.59
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 135267989) is N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(=O)C5CC5)CC4)nc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is YUPOQZGTZJSACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N8O3/c1-3-23(40)33-18-5-4-6-19(15-18)34-24-20(28(29,30)31)16-32-27(37-24)35-21-9-10-22(36-25(21)42-2)38-11-13-39(14-12-38)26(41)17-7-8-17/h3-6,9-10,15-17H,1,7-8,11-14H2,2H3,(H,33,40)(H2,32,34,35,37).
What are the key properties of N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 582.59 g/mol, XLogP of 4.57, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[6-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-methoxy-3-pyridinyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 135267989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).