4-[(3Z)-3-(2-amino-1-fluoroethylidene)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine

C22H22F2N8O — CID 164852002

IUPAC4-[(3Z)-3-(2-amino-1-fluoroethylidene)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC/C(=C(/F)CN)C3)c12
InChIInChI=1S/C22H22F2N8O/c1-11-27-8-14(9-28-11)33-22-30-20-18(15-5-13(23)6-17(26-2)19(15)29-20)21(31-22)32-4-3-12(10-32)16(24)7-25/h5-6,8-9,26H,3-4,7,10,25H2,1-2H3,(H,29,30,31)/b16-12-
InChIKeyWUKWZMALCNEIIF-VBKFSLOCSA-N
MW452.47 g/mol
LogP3.58
Rot. Bonds5

About 4-[(3Z)-3-(2-amino-1-fluoroethylidene)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine

4-[(3Z)-3-(2-amino-1-fluoroethylidene)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 164852002) has the molecular formula C22H22F2N8O and a molecular weight of 452.47 g/mol. Its IUPAC name is 4-[(3Z)-3-(2-amino-1-fluoroethylidene)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-[(3Z)-3-(2-amino-1-fluoroethylidene)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID164852002
Molecular FormulaC22H22F2N8O
Molecular Weight452.47 g/mol
Exact Mass452.19
IUPAC Name4-[(3Z)-3-(2-amino-1-fluoroethylidene)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC/C(=C(/F)CN)C3)c12
InChIInChI=1S/C22H22F2N8O/c1-11-27-8-14(9-28-11)33-22-30-20-18(15-5-13(23)6-17(26-2)19(15)29-20)21(31-22)32-4-3-12(10-32)16(24)7-25/h5-6,8-9,26H,3-4,7,10,25H2,1-2H3,(H,29,30,31)/b16-12-
InChIKeyWUKWZMALCNEIIF-VBKFSLOCSA-N
XLogP3.58
TPSA117.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.47
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-3-(2-amino-1-fluoroethylidene)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-[(3Z)-3-(2-amino-1-fluoroethylidene)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine (CID 164852002) is 4-[(3Z)-3-(2-amino-1-fluoroethylidene)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-[(3Z)-3-(2-amino-1-fluoroethylidene)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-[(3Z)-3-(2-amino-1-fluoroethylidene)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(C)nc3)nc(N3CC/C(=C(/F)CN)C3)c12.
What is the InChIKey of 4-[(3Z)-3-(2-amino-1-fluoroethylidene)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is WUKWZMALCNEIIF-VBKFSLOCSA-N. The full InChI is InChI=1S/C22H22F2N8O/c1-11-27-8-14(9-28-11)33-22-30-20-18(15-5-13(23)6-17(26-2)19(15)29-20)21(31-22)32-4-3-12(10-32)16(24)7-25/h5-6,8-9,26H,3-4,7,10,25H2,1-2H3,(H,29,30,31)/b16-12-.
What are the key properties of 4-[(3Z)-3-(2-amino-1-fluoroethylidene)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine?
4-[(3Z)-3-(2-amino-1-fluoroethylidene)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 452.47 g/mol, XLogP of 3.58, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3Z)-3-(2-amino-1-fluoroethylidene)pyrrolidin-1-yl]-6-fluoro-N-methyl-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 164852002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).