4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-[(1,3-oxazol-5-ylmethylamino)methyl]-9H-pyrimido[4,5-b]indol-8-amine

C20H23FN8O — CID 121315491

IUPAC4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-[(1,3-oxazol-5-ylmethylamino)methyl]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(CNCc3cnco3)nc(N3CCC(N)C3)c12
InChIInChI=1S/C20H23FN8O/c1-23-15-5-11(21)4-14-17-19(28-18(14)15)26-16(8-24-6-13-7-25-10-30-13)27-20(17)29-3-2-12(22)9-29/h4-5,7,10,12,23-24H,2-3,6,8-9,22H2,1H3,(H,26,27,28)
InChIKeyVSKNMHUYNCKJBF-UHFFFAOYSA-N
MW410.46 g/mol
LogP2.11
Rot. Bonds6

About 4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-[(1,3-oxazol-5-ylmethylamino)methyl]-9H-pyrimido[4,5-b]indol-8-amine

4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-[(1,3-oxazol-5-ylmethylamino)methyl]-9H-pyrimido[4,5-b]indol-8-amine (PubChem CID 121315491) has the molecular formula C20H23FN8O and a molecular weight of 410.46 g/mol. Its IUPAC name is 4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-[(1,3-oxazol-5-ylmethylamino)methyl]-9H-pyrimido[4,5-b]indol-8-amine.

Molecular Properties

Compound Name4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-[(1,3-oxazol-5-ylmethylamino)methyl]-9H-pyrimido[4,5-b]indol-8-amine
PubChem CID121315491
Molecular FormulaC20H23FN8O
Molecular Weight410.46 g/mol
Exact Mass410.20
IUPAC Name4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-[(1,3-oxazol-5-ylmethylamino)methyl]-9H-pyrimido[4,5-b]indol-8-amine
SMILESCNc1cc(F)cc2c1[nH]c1nc(CNCc3cnco3)nc(N3CCC(N)C3)c12
InChIInChI=1S/C20H23FN8O/c1-23-15-5-11(21)4-14-17-19(28-18(14)15)26-16(8-24-6-13-7-25-10-30-13)27-20(17)29-3-2-12(22)9-29/h4-5,7,10,12,23-24H,2-3,6,8-9,22H2,1H3,(H,26,27,28)
InChIKeyVSKNMHUYNCKJBF-UHFFFAOYSA-N
XLogP2.11
TPSA120.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.46
LogP ≤ 52.11
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-[(1,3-oxazol-5-ylmethylamino)methyl]-9H-pyrimido[4,5-b]indol-8-amine?
The IUPAC name of 4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-[(1,3-oxazol-5-ylmethylamino)methyl]-9H-pyrimido[4,5-b]indol-8-amine (CID 121315491) is 4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-[(1,3-oxazol-5-ylmethylamino)methyl]-9H-pyrimido[4,5-b]indol-8-amine.
What is the SMILES notation for 4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-[(1,3-oxazol-5-ylmethylamino)methyl]-9H-pyrimido[4,5-b]indol-8-amine?
The canonical SMILES for 4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-[(1,3-oxazol-5-ylmethylamino)methyl]-9H-pyrimido[4,5-b]indol-8-amine is CNc1cc(F)cc2c1[nH]c1nc(CNCc3cnco3)nc(N3CCC(N)C3)c12.
What is the InChIKey of 4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-[(1,3-oxazol-5-ylmethylamino)methyl]-9H-pyrimido[4,5-b]indol-8-amine?
The InChIKey is VSKNMHUYNCKJBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN8O/c1-23-15-5-11(21)4-14-17-19(28-18(14)15)26-16(8-24-6-13-7-25-10-30-13)27-20(17)29-3-2-12(22)9-29/h4-5,7,10,12,23-24H,2-3,6,8-9,22H2,1H3,(H,26,27,28).
What are the key properties of 4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-[(1,3-oxazol-5-ylmethylamino)methyl]-9H-pyrimido[4,5-b]indol-8-amine?
4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-[(1,3-oxazol-5-ylmethylamino)methyl]-9H-pyrimido[4,5-b]indol-8-amine has a molecular weight of 410.46 g/mol, XLogP of 2.11, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminopyrrolidin-1-yl)-6-fluoro-N-methyl-2-[(1,3-oxazol-5-ylmethylamino)methyl]-9H-pyrimido[4,5-b]indol-8-amine is sourced from PubChem (CID 121315491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).