N,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide

C26H29N7O4 — CID 118352135

IUPACN,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide
SMILESC=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C(=O)N(CC)CC)cc3OC)n2)c1
InChIInChI=1S/C26H29N7O4/c1-5-23(34)28-18-9-8-10-19(16-18)29-26(36)32-22-13-14-27-25(31-22)30-20-12-11-17(15-21(20)37-4)24(35)33(6-2)7-3/h5,8-16H,1,6-7H2,2-4H3,(H,28,34)(H3,27,29,30,31,32,36)
InChIKeyUXXAXUKFKIABIY-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.48
Rot. Bonds10

About N,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide

N,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide (PubChem CID 118352135) has the molecular formula C26H29N7O4 and a molecular weight of 503.56 g/mol. Its IUPAC name is N,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide
PubChem CID118352135
Molecular FormulaC26H29N7O4
Molecular Weight503.56 g/mol
Exact Mass503.23
IUPAC NameN,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide
SMILESC=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C(=O)N(CC)CC)cc3OC)n2)c1
InChIInChI=1S/C26H29N7O4/c1-5-23(34)28-18-9-8-10-19(16-18)29-26(36)32-22-13-14-27-25(31-22)30-20-12-11-17(15-21(20)37-4)24(35)33(6-2)7-3/h5,8-16H,1,6-7H2,2-4H3,(H,28,34)(H3,27,29,30,31,32,36)
InChIKeyUXXAXUKFKIABIY-UHFFFAOYSA-N
XLogP4.48
TPSA137.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide (CID 118352135) is N,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide is C=CC(=O)Nc1cccc(NC(=O)Nc2ccnc(Nc3ccc(C(=O)N(CC)CC)cc3OC)n2)c1.
What is the InChIKey of N,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide?
The InChIKey is UXXAXUKFKIABIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O4/c1-5-23(34)28-18-9-8-10-19(16-18)29-26(36)32-22-13-14-27-25(31-22)30-20-12-11-17(15-21(20)37-4)24(35)33(6-2)7-3/h5,8-16H,1,6-7H2,2-4H3,(H,28,34)(H3,27,29,30,31,32,36).
What are the key properties of N,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide?
N,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide has a molecular weight of 503.56 g/mol, XLogP of 4.48, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-methoxy-4-[[4-[[3-(prop-2-enoylamino)phenyl]carbamoylamino]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 118352135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).