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

C22H25FN8O2 — CID 121315497

IUPACN-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide
SMILESCNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cnco3)nc(N3CCC(N(C)C)C3)c12
InChIInChI=1S/C22H25FN8O2/c1-24-15-7-12(23)6-14-18-20(29-19(14)15)27-17(9-26-22(32)16-8-25-11-33-16)28-21(18)31-5-4-13(10-31)30(2)3/h6-8,11,13,24H,4-5,9-10H2,1-3H3,(H,26,32)(H,27,28,29)
InChIKeyWHCMJVSDTYGIRT-UHFFFAOYSA-N
MW452.49 g/mol
LogP2.35
Rot. Bonds6

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

N-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide (PubChem CID 121315497) has the molecular formula C22H25FN8O2 and a molecular weight of 452.49 g/mol. Its IUPAC name is N-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide
PubChem CID121315497
Molecular FormulaC22H25FN8O2
Molecular Weight452.49 g/mol
Exact Mass452.21
IUPAC NameN-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide
SMILESCNc1cc(F)cc2c1[nH]c1nc(CNC(=O)c3cnco3)nc(N3CCC(N(C)C)C3)c12
InChIInChI=1S/C22H25FN8O2/c1-24-15-7-12(23)6-14-18-20(29-19(14)15)27-17(9-26-22(32)16-8-25-11-33-16)28-21(18)31-5-4-13(10-31)30(2)3/h6-8,11,13,24H,4-5,9-10H2,1-3H3,(H,26,32)(H,27,28,29)
InChIKeyWHCMJVSDTYGIRT-UHFFFAOYSA-N
XLogP2.35
TPSA115.21 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide (CID 121315497) is N-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-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(N(C)C)C3)c12.
What is the InChIKey of N-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide?
The InChIKey is WHCMJVSDTYGIRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN8O2/c1-24-15-7-12(23)6-14-18-20(29-19(14)15)27-17(9-26-22(32)16-8-25-11-33-16)28-21(18)31-5-4-13(10-31)30(2)3/h6-8,11,13,24H,4-5,9-10H2,1-3H3,(H,26,32)(H,27,28,29).
What are the key properties of N-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide?
N-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide has a molecular weight of 452.49 g/mol, XLogP of 2.35, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[3-(dimethylamino)pyrrolidin-1-yl]-6-fluoro-8-(methylamino)-9H-pyrimido[4,5-b]indol-2-yl]methyl]-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 121315497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).