N-[4-methoxy-2-morpholin-4-yl-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

C26H27N9O3 — CID 141489626

IUPACN-[4-methoxy-2-morpholin-4-yl-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3nccn3)n2)c(OC)cc1N1CCOCC1
InChIInChI=1S/C26H27N9O3/c1-3-25(36)31-19-16-20(23(37-2)17-22(19)34-12-14-38-15-13-34)32-26-27-9-8-24(33-26)30-18-6-4-5-7-21(18)35-28-10-11-29-35/h3-11,16-17H,1,12-15H2,2H3,(H,31,36)(H2,27,30,32,33)
InChIKeyDQHTXJIRNIJVFA-UHFFFAOYSA-N
MW513.56 g/mol
LogP3.51
Rot. Bonds9

About N-[4-methoxy-2-morpholin-4-yl-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide

N-[4-methoxy-2-morpholin-4-yl-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 141489626) has the molecular formula C26H27N9O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is N-[4-methoxy-2-morpholin-4-yl-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-methoxy-2-morpholin-4-yl-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
PubChem CID141489626
Molecular FormulaC26H27N9O3
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC NameN-[4-methoxy-2-morpholin-4-yl-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3nccn3)n2)c(OC)cc1N1CCOCC1
InChIInChI=1S/C26H27N9O3/c1-3-25(36)31-19-16-20(23(37-2)17-22(19)34-12-14-38-15-13-34)32-26-27-9-8-24(33-26)30-18-6-4-5-7-21(18)35-28-10-11-29-35/h3-11,16-17H,1,12-15H2,2H3,(H,31,36)(H2,27,30,32,33)
InChIKeyDQHTXJIRNIJVFA-UHFFFAOYSA-N
XLogP3.51
TPSA131.35 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.56
LogP ≤ 53.51
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-[4-methoxy-2-morpholin-4-yl-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The IUPAC name of N-[4-methoxy-2-morpholin-4-yl-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 141489626) is N-[4-methoxy-2-morpholin-4-yl-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-methoxy-2-morpholin-4-yl-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The canonical SMILES for N-[4-methoxy-2-morpholin-4-yl-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cc(Nc2nccc(Nc3ccccc3-n3nccn3)n2)c(OC)cc1N1CCOCC1.
What is the InChIKey of N-[4-methoxy-2-morpholin-4-yl-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
The InChIKey is DQHTXJIRNIJVFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O3/c1-3-25(36)31-19-16-20(23(37-2)17-22(19)34-12-14-38-15-13-34)32-26-27-9-8-24(33-26)30-18-6-4-5-7-21(18)35-28-10-11-29-35/h3-11,16-17H,1,12-15H2,2H3,(H,31,36)(H2,27,30,32,33).
What are the key properties of N-[4-methoxy-2-morpholin-4-yl-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide?
N-[4-methoxy-2-morpholin-4-yl-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 513.56 g/mol, XLogP of 3.51, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-methoxy-2-morpholin-4-yl-5-[[4-[2-(triazol-2-yl)anilino]pyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 141489626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).