N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

C25H27N7O4 — CID 118352095

IUPACN-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCOCC4)cc3OC)n2)c1
InChIInChI=1S/C25H27N7O4/c1-3-23(33)27-17-5-4-6-18(15-17)28-25(34)31-22-9-10-26-24(30-22)29-20-8-7-19(16-21(20)35-2)32-11-13-36-14-12-32/h3-10,15-16H,1,11-14H2,2H3,(H,27,33)(H3,26,28,29,30,31,34)
InChIKeyMPRSBSDBHFWKDM-UHFFFAOYSA-N
MW489.54 g/mol
LogP3.83
Rot. Bonds8

About N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide (PubChem CID 118352095) has the molecular formula C25H27N7O4 and a molecular weight of 489.54 g/mol. Its IUPAC name is N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
PubChem CID118352095
Molecular FormulaC25H27N7O4
Molecular Weight489.54 g/mol
Exact Mass489.21
IUPAC NameN-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCOCC4)cc3OC)n2)c1
InChIInChI=1S/C25H27N7O4/c1-3-23(33)27-17-5-4-6-18(15-17)28-25(34)31-22-9-10-26-24(30-22)29-20-8-7-19(16-21(20)35-2)32-11-13-36-14-12-32/h3-10,15-16H,1,11-14H2,2H3,(H,27,33)(H3,26,28,29,30,31,34)
InChIKeyMPRSBSDBHFWKDM-UHFFFAOYSA-N
XLogP3.83
TPSA129.74 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.54
LogP ≤ 53.83
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-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide (CID 118352095) is N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCOCC4)cc3OC)n2)c1.
What is the InChIKey of N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The InChIKey is MPRSBSDBHFWKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N7O4/c1-3-23(33)27-17-5-4-6-18(15-17)28-25(34)31-22-9-10-26-24(30-22)29-20-8-7-19(16-21(20)35-2)32-11-13-36-14-12-32/h3-10,15-16H,1,11-14H2,2H3,(H,27,33)(H3,26,28,29,30,31,34).
What are the key properties of N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
N-[3-[[2-(2-methoxy-4-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide has a molecular weight of 489.54 g/mol, XLogP of 3.83, 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-morpholin-4-ylanilino)pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 118352095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).