N-[3-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

C26H27N7O5 — CID 118352217

IUPACN-[3-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C(=O)N4CCOCC4)cc3OC)n2)c1
InChIInChI=1S/C26H27N7O5/c1-3-23(34)28-18-5-4-6-19(16-18)29-26(36)32-22-9-10-27-25(31-22)30-20-8-7-17(15-21(20)37-2)24(35)33-11-13-38-14-12-33/h3-10,15-16H,1,11-14H2,2H3,(H,28,34)(H3,27,29,30,31,32,36)
InChIKeyFOHMSRQIKUEZRX-UHFFFAOYSA-N
MW517.55 g/mol
LogP3.47
Rot. Bonds8

About N-[3-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

N-[3-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide (PubChem CID 118352217) has the molecular formula C26H27N7O5 and a molecular weight of 517.55 g/mol. Its IUPAC name is N-[3-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
PubChem CID118352217
Molecular FormulaC26H27N7O5
Molecular Weight517.55 g/mol
Exact Mass517.21
IUPAC NameN-[3-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C(=O)N4CCOCC4)cc3OC)n2)c1
InChIInChI=1S/C26H27N7O5/c1-3-23(34)28-18-5-4-6-19(16-18)29-26(36)32-22-9-10-27-25(31-22)30-20-8-7-17(15-21(20)37-2)24(35)33-11-13-38-14-12-33/h3-10,15-16H,1,11-14H2,2H3,(H,28,34)(H3,27,29,30,31,32,36)
InChIKeyFOHMSRQIKUEZRX-UHFFFAOYSA-N
XLogP3.47
TPSA146.81 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.55
LogP ≤ 53.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide (CID 118352217) is N-[3-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C(=O)N4CCOCC4)cc3OC)n2)c1.
What is the InChIKey of N-[3-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The InChIKey is FOHMSRQIKUEZRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7O5/c1-3-23(34)28-18-5-4-6-19(16-18)29-26(36)32-22-9-10-27-25(31-22)30-20-8-7-17(15-21(20)37-2)24(35)33-11-13-38-14-12-33/h3-10,15-16H,1,11-14H2,2H3,(H,28,34)(H3,27,29,30,31,32,36).
What are the key properties of N-[3-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
N-[3-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide has a molecular weight of 517.55 g/mol, XLogP of 3.47, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[2-methoxy-4-(morpholine-4-carbonyl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 118352217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).