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

C27H28F3N9O4 — CID 135267938

IUPACN-[3-[[2-[[4-methoxy-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C(=O)C5COC5)CC4)nc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H28F3N9O4/c1-3-21(40)33-17-5-4-6-18(11-17)34-22-19(27(28,29)30)12-31-25(36-22)35-20-13-32-26(37-23(20)42-2)39-9-7-38(8-10-39)24(41)16-14-43-15-16/h3-6,11-13,16H,1,7-10,14-15H2,2H3,(H,33,40)(H2,31,34,35,36)
InChIKeyGNJJBVAOMRLOKP-UHFFFAOYSA-N
MW599.57 g/mol
LogP3.20
Rot. Bonds9

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

N-[3-[[2-[[4-methoxy-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 135267938) has the molecular formula C27H28F3N9O4 and a molecular weight of 599.57 g/mol. Its IUPAC name is N-[3-[[2-[[4-methoxy-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[[4-methoxy-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
PubChem CID135267938
Molecular FormulaC27H28F3N9O4
Molecular Weight599.57 g/mol
Exact Mass599.22
IUPAC NameN-[3-[[2-[[4-methoxy-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C(=O)C5COC5)CC4)nc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C27H28F3N9O4/c1-3-21(40)33-17-5-4-6-18(11-17)34-22-19(27(28,29)30)12-31-25(36-22)35-20-13-32-26(37-23(20)42-2)39-9-7-38(8-10-39)24(41)16-14-43-15-16/h3-6,11-13,16H,1,7-10,14-15H2,2H3,(H,33,40)(H2,31,34,35,36)
InChIKeyGNJJBVAOMRLOKP-UHFFFAOYSA-N
XLogP3.20
TPSA146.73 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.57
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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-[3-[[2-[[4-methoxy-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[[4-methoxy-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 135267938) is N-[3-[[2-[[4-methoxy-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[[4-methoxy-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[[4-methoxy-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3cnc(N4CCN(C(=O)C5COC5)CC4)nc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of N-[3-[[2-[[4-methoxy-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
The InChIKey is GNJJBVAOMRLOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N9O4/c1-3-21(40)33-17-5-4-6-18(11-17)34-22-19(27(28,29)30)12-31-25(36-22)35-20-13-32-26(37-23(20)42-2)39-9-7-38(8-10-39)24(41)16-14-43-15-16/h3-6,11-13,16H,1,7-10,14-15H2,2H3,(H,33,40)(H2,31,34,35,36).
What are the key properties of N-[3-[[2-[[4-methoxy-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide?
N-[3-[[2-[[4-methoxy-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 599.57 g/mol, XLogP of 3.20, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[4-methoxy-2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 135267938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).