N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

C30H36N8O4 — CID 91864590

IUPACN-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)n2)c1
InChIInChI=1S/C30H36N8O4/c1-3-28(39)32-21-5-4-6-22(19-21)33-30(40)36-27-9-12-31-29(35-27)34-25-8-7-24(20-26(25)41-2)37-13-10-23(11-14-37)38-15-17-42-18-16-38/h3-9,12,19-20,23H,1,10-11,13-18H2,2H3,(H,32,39)(H3,31,33,34,35,36,40)
InChIKeyAWGYTZLSGFMHPT-UHFFFAOYSA-N
MW572.67 g/mol
LogP4.30
Rot. Bonds9

About N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide

N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide (PubChem CID 91864590) has the molecular formula C30H36N8O4 and a molecular weight of 572.67 g/mol. Its IUPAC name is N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
PubChem CID91864590
Molecular FormulaC30H36N8O4
Molecular Weight572.67 g/mol
Exact Mass572.29
IUPAC NameN-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)n2)c1
InChIInChI=1S/C30H36N8O4/c1-3-28(39)32-21-5-4-6-22(19-21)33-30(40)36-27-9-12-31-29(35-27)34-25-8-7-24(20-26(25)41-2)37-13-10-23(11-14-37)38-15-17-42-18-16-38/h3-9,12,19-20,23H,1,10-11,13-18H2,2H3,(H,32,39)(H3,31,33,34,35,36,40)
InChIKeyAWGYTZLSGFMHPT-UHFFFAOYSA-N
XLogP4.30
TPSA132.98 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.67
LogP ≤ 54.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide (CID 91864590) is N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(N4CCC(N5CCOCC5)CC4)cc3OC)n2)c1.
What is the InChIKey of N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
The InChIKey is AWGYTZLSGFMHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N8O4/c1-3-28(39)32-21-5-4-6-22(19-21)33-30(40)36-27-9-12-31-29(35-27)34-25-8-7-24(20-26(25)41-2)37-13-10-23(11-14-37)38-15-17-42-18-16-38/h3-9,12,19-20,23H,1,10-11,13-18H2,2H3,(H,32,39)(H3,31,33,34,35,36,40).
What are the key properties of N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide?
N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide has a molecular weight of 572.67 g/mol, XLogP of 4.30, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)anilino]pyrimidin-4-yl]carbamoylamino]phenyl]prop-2-enamide is sourced from PubChem (CID 91864590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).