N-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)pyrrolidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide

C21H23FN8O2 — CID 121315488

IUPACN-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)pyrrolidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide
SMILESCNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cnco3)nc(N3CCC(NC)C3)c12
InChIInChI=1S/C21H23FN8O2/c1-23-12-3-4-30(9-12)20-17-13-5-11(22)6-14(24-2)18(13)29-19(17)27-16(28-20)8-26-21(31)15-7-25-10-32-15/h5-7,10,12,23-24H,3-4,8-9H2,1-2H3,(H,26,31)(H,27,28,29)
InChIKeyXCYFEIKQDGZMJB-UHFFFAOYSA-N
MW438.47 g/mol
LogP2.01
Rot. Bonds6

About N-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)pyrrolidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide

N-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)pyrrolidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide (PubChem CID 121315488) has the molecular formula C21H23FN8O2 and a molecular weight of 438.47 g/mol. Its IUPAC name is N-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)pyrrolidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)pyrrolidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide
PubChem CID121315488
Molecular FormulaC21H23FN8O2
Molecular Weight438.47 g/mol
Exact Mass438.19
IUPAC NameN-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)pyrrolidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide
SMILESCNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cnco3)nc(N3CCC(NC)C3)c12
InChIInChI=1S/C21H23FN8O2/c1-23-12-3-4-30(9-12)20-17-13-5-11(22)6-14(24-2)18(13)29-19(17)27-16(28-20)8-26-21(31)15-7-25-10-32-15/h5-7,10,12,23-24H,3-4,8-9H2,1-2H3,(H,26,31)(H,27,28,29)
InChIKeyXCYFEIKQDGZMJB-UHFFFAOYSA-N
XLogP2.01
TPSA124.00 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.47
LogP ≤ 52.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)pyrrolidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)pyrrolidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide (CID 121315488) is N-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)pyrrolidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)pyrrolidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)pyrrolidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide is CNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cnco3)nc(N3CCC(NC)C3)c12.
What is the InChIKey of N-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)pyrrolidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide?
The InChIKey is XCYFEIKQDGZMJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN8O2/c1-23-12-3-4-30(9-12)20-17-13-5-11(22)6-14(24-2)18(13)29-19(17)27-16(28-20)8-26-21(31)15-7-25-10-32-15/h5-7,10,12,23-24H,3-4,8-9H2,1-2H3,(H,26,31)(H,27,28,29).
What are the key properties of N-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)pyrrolidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide?
N-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)pyrrolidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide has a molecular weight of 438.47 g/mol, XLogP of 2.01, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-fluoro-8-(methylamino)-4-[3-(methylamino)pyrrolidin-1-yl]-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 121315488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).