4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide

C52H43F3N12O4 — CID 134551005

IUPAC4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide
SMILESCC#CC(=O)N[C@@H]1CCc2c(-c3ccc(C(=O)Nc4cc(/C=C/C(=O)N[C@@H]5CCc6c(-c7ccc(Oc8ccc(C(F)(F)F)cc8)cc7)c7c(N)ncnc7n6C5)ccn4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C52H43F3N12O4/c1-2-3-41(68)63-34-13-19-38-43(45-47(56)59-27-61-49(45)66(38)25-34)30-5-7-32(8-6-30)51(70)65-40-24-29(22-23-58-40)4-21-42(69)64-35-14-20-39-44(46-48(57)60-28-62-50(46)67(39)26-35)31-9-15-36(16-10-31)71-37-17-11-33(12-18-37)52(53,54)55/h4-12,15-18,21-24,27-28,34-35H,13-14,19-20,25-26H2,1H3,(H,63,68)(H,64,69)(H2,56,59,61)(H2,57,60,62)(H,58,65,70)/b21-4+/t34-,35-/m1/s1
InChIKeySAKBPKGNXAZMMH-LGBFYZIQSA-N
MW956.99 g/mol
LogP7.73
Rot. Bonds10

About 4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide

4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide (PubChem CID 134551005) has the molecular formula C52H43F3N12O4 and a molecular weight of 956.99 g/mol. Its IUPAC name is 4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide.

Molecular Properties

Compound Name4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide
PubChem CID134551005
Molecular FormulaC52H43F3N12O4
Molecular Weight956.99 g/mol
Exact Mass956.35
IUPAC Name4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide
SMILESCC#CC(=O)N[C@@H]1CCc2c(-c3ccc(C(=O)Nc4cc(/C=C/C(=O)N[C@@H]5CCc6c(-c7ccc(Oc8ccc(C(F)(F)F)cc8)cc7)c7c(N)ncnc7n6C5)ccn4)cc3)c3c(N)ncnc3n2C1
InChIInChI=1S/C52H43F3N12O4/c1-2-3-41(68)63-34-13-19-38-43(45-47(56)59-27-61-49(45)66(38)25-34)30-5-7-32(8-6-30)51(70)65-40-24-29(22-23-58-40)4-21-42(69)64-35-14-20-39-44(46-48(57)60-28-62-50(46)67(39)26-35)31-9-15-36(16-10-31)71-37-17-11-33(12-18-37)52(53,54)55/h4-12,15-18,21-24,27-28,34-35H,13-14,19-20,25-26H2,1H3,(H,63,68)(H,64,69)(H2,56,59,61)(H2,57,60,62)(H,58,65,70)/b21-4+/t34-,35-/m1/s1
InChIKeySAKBPKGNXAZMMH-LGBFYZIQSA-N
XLogP7.73
TPSA222.88 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500956.99
LogP ≤ 57.73
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide?
The IUPAC name of 4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide (CID 134551005) is 4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide.
What is the SMILES notation for 4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide?
The canonical SMILES for 4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide is CC#CC(=O)N[C@@H]1CCc2c(-c3ccc(C(=O)Nc4cc(/C=C/C(=O)N[C@@H]5CCc6c(-c7ccc(Oc8ccc(C(F)(F)F)cc8)cc7)c7c(N)ncnc7n6C5)ccn4)cc3)c3c(N)ncnc3n2C1.
What is the InChIKey of 4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide?
The InChIKey is SAKBPKGNXAZMMH-LGBFYZIQSA-N. The full InChI is InChI=1S/C52H43F3N12O4/c1-2-3-41(68)63-34-13-19-38-43(45-47(56)59-27-61-49(45)66(38)25-34)30-5-7-32(8-6-30)51(70)65-40-24-29(22-23-58-40)4-21-42(69)64-35-14-20-39-44(46-48(57)60-28-62-50(46)67(39)26-35)31-9-15-36(16-10-31)71-37-17-11-33(12-18-37)52(53,54)55/h4-12,15-18,21-24,27-28,34-35H,13-14,19-20,25-26H2,1H3,(H,63,68)(H,64,69)(H2,56,59,61)(H2,57,60,62)(H,58,65,70)/b21-4+/t34-,35-/m1/s1.
What are the key properties of 4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide?
4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide has a molecular weight of 956.99 g/mol, XLogP of 7.73, 10 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8R)-4-amino-8-(but-2-ynoylamino)-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-5-yl]-N-[4-[(E)-3-[[(8R)-4-amino-5-[4-[4-(trifluoromethyl)phenoxy]phenyl]-6,7,8,9-tetrahydropyrimido[5,4-b]indolizin-8-yl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]benzamide is sourced from PubChem (CID 134551005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).