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

C20H22FN9O — CID 66550067

IUPAC4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(N)nc3)nc(N3CCC(CN)C3)c12
InChIInChI=1S/C20H22FN9O/c1-24-14-5-11(21)4-13-15-17(27-16(13)14)28-20(31-12-7-25-19(23)26-8-12)29-18(15)30-3-2-10(6-22)9-30/h4-5,7-8,10,24H,2-3,6,9,22H2,1H3,(H2,23,25,26)(H,27,28,29)
InChIKeyQJVWRYILWSIDAX-UHFFFAOYSA-N
MW423.46 g/mol
LogP2.24
Rot. Bonds5

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

4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 66550067) has the molecular formula C20H22FN9O and a molecular weight of 423.46 g/mol. Its IUPAC name is 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID66550067
Molecular FormulaC20H22FN9O
Molecular Weight423.46 g/mol
Exact Mass423.19
IUPAC Name4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(N)nc3)nc(N3CCC(CN)C3)c12
InChIInChI=1S/C20H22FN9O/c1-24-14-5-11(21)4-13-15-17(27-16(13)14)28-20(31-12-7-25-19(23)26-8-12)29-18(15)30-3-2-10(6-22)9-30/h4-5,7-8,10,24H,2-3,6,9,22H2,1H3,(H2,23,25,26)(H,27,28,29)
InChIKeyQJVWRYILWSIDAX-UHFFFAOYSA-N
XLogP2.24
TPSA143.89 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.46
LogP ≤ 52.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine (CID 66550067) is 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(Oc3cnc(N)nc3)nc(N3CCC(CN)C3)c12.
What is the InChIKey of 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is QJVWRYILWSIDAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN9O/c1-24-14-5-11(21)4-13-15-17(27-16(13)14)28-20(31-12-7-25-19(23)26-8-12)29-18(15)30-3-2-10(6-22)9-30/h4-5,7-8,10,24H,2-3,6,9,22H2,1H3,(H2,23,25,26)(H,27,28,29).
What are the key properties of 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine?
4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 423.46 g/mol, XLogP of 2.24, 5 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(aminomethyl)pyrrolidin-1-yl]-2-(2-aminopyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 66550067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).