N-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]-3-[4-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]-6-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholin-2-yl]benzamide

C45H48N10O6 — CID 89163746

IUPACN-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]-3-[4-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]-6-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholin-2-yl]benzamide
SMILESC=C/C=C(\C=C/C)C(=O)Nc1nc(OCCc2ccccn2)cc(N2CCOC(c3cccc(C(=O)Nc4nc(OCCc5ccccn5)cc(N5CCOCC5)n4)c3)C2)n1
InChIInChI=1S/C45H48N10O6/c1-3-10-32(11-4-2)42(56)52-45-49-39(30-41(51-45)61-24-17-36-15-6-8-19-47-36)55-22-27-59-37(31-55)33-12-9-13-34(28-33)43(57)53-44-48-38(54-20-25-58-26-21-54)29-40(50-44)60-23-16-35-14-5-7-18-46-35/h3-15,18-19,28-30,37H,1,16-17,20-27,31H2,2H3,(H,48,50,53,57)(H,49,51,52,56)/b11-4-,32-10+
InChIKeyTVTUBUAUARTHAB-QYTLLLSFSA-N
MW824.94 g/mol
LogP5.59
Rot. Bonds17

About N-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]-3-[4-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]-6-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholin-2-yl]benzamide

N-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]-3-[4-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]-6-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholin-2-yl]benzamide (PubChem CID 89163746) has the molecular formula C45H48N10O6 and a molecular weight of 824.94 g/mol. Its IUPAC name is N-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]-3-[4-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]-6-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholin-2-yl]benzamide.

Molecular Properties

Compound NameN-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]-3-[4-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]-6-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholin-2-yl]benzamide
PubChem CID89163746
Molecular FormulaC45H48N10O6
Molecular Weight824.94 g/mol
Exact Mass824.38
IUPAC NameN-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]-3-[4-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]-6-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholin-2-yl]benzamide
SMILESC=C/C=C(\C=C/C)C(=O)Nc1nc(OCCc2ccccn2)cc(N2CCOC(c3cccc(C(=O)Nc4nc(OCCc5ccccn5)cc(N5CCOCC5)n4)c3)C2)n1
InChIInChI=1S/C45H48N10O6/c1-3-10-32(11-4-2)42(56)52-45-49-39(30-41(51-45)61-24-17-36-15-6-8-19-47-36)55-22-27-59-37(31-55)33-12-9-13-34(28-33)43(57)53-44-48-38(54-20-25-58-26-21-54)29-40(50-44)60-23-16-35-14-5-7-18-46-35/h3-15,18-19,28-30,37H,1,16-17,20-27,31H2,2H3,(H,48,50,53,57)(H,49,51,52,56)/b11-4-,32-10+
InChIKeyTVTUBUAUARTHAB-QYTLLLSFSA-N
XLogP5.59
TPSA178.94 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.94
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]-3-[4-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]-6-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholin-2-yl]benzamide?
The IUPAC name of N-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]-3-[4-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]-6-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholin-2-yl]benzamide (CID 89163746) is N-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]-3-[4-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]-6-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholin-2-yl]benzamide.
What is the SMILES notation for N-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]-3-[4-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]-6-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholin-2-yl]benzamide?
The canonical SMILES for N-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]-3-[4-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]-6-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholin-2-yl]benzamide is C=C/C=C(\C=C/C)C(=O)Nc1nc(OCCc2ccccn2)cc(N2CCOC(c3cccc(C(=O)Nc4nc(OCCc5ccccn5)cc(N5CCOCC5)n4)c3)C2)n1.
What is the InChIKey of N-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]-3-[4-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]-6-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholin-2-yl]benzamide?
The InChIKey is TVTUBUAUARTHAB-QYTLLLSFSA-N. The full InChI is InChI=1S/C45H48N10O6/c1-3-10-32(11-4-2)42(56)52-45-49-39(30-41(51-45)61-24-17-36-15-6-8-19-47-36)55-22-27-59-37(31-55)33-12-9-13-34(28-33)43(57)53-44-48-38(54-20-25-58-26-21-54)29-40(50-44)60-23-16-35-14-5-7-18-46-35/h3-15,18-19,28-30,37H,1,16-17,20-27,31H2,2H3,(H,48,50,53,57)(H,49,51,52,56)/b11-4-,32-10+.
What are the key properties of N-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]-3-[4-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]-6-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholin-2-yl]benzamide?
N-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]-3-[4-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]-6-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholin-2-yl]benzamide has a molecular weight of 824.94 g/mol, XLogP of 5.59, 17 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-morpholin-4-yl-6-(2-pyridin-2-ylethoxy)pyrimidin-2-yl]-3-[4-[2-[[(2E)-2-[(Z)-prop-1-enyl]penta-2,4-dienoyl]amino]-6-(2-pyridin-2-ylethoxy)pyrimidin-4-yl]morpholin-2-yl]benzamide is sourced from PubChem (CID 89163746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).