tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

C26H31FN8O3 — CID 130337324

IUPACtert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
SMILESCc1ncc(Oc2nc(N3CCC[C@@H](N)C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1
InChIInChI=1S/C26H31FN8O3/c1-14-29-11-17(12-30-14)37-24-32-22-20(23(33-24)35-8-6-7-16(28)13-35)18-9-15(27)10-19(21(18)31-22)34(5)25(36)38-26(2,3)4/h9-12,16H,6-8,13,28H2,1-5H3,(H,31,32,33)/t16-/m1/s1
InChIKeyBWTOIVKYYRZTNX-MRXNPFEDSA-N
MW522.59 g/mol
LogP4.44
Rot. Bonds4

About tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate

tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (PubChem CID 130337324) has the molecular formula C26H31FN8O3 and a molecular weight of 522.59 g/mol. Its IUPAC name is tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
PubChem CID130337324
Molecular FormulaC26H31FN8O3
Molecular Weight522.59 g/mol
Exact Mass522.25
IUPAC Nametert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
SMILESCc1ncc(Oc2nc(N3CCC[C@@H](N)C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1
InChIInChI=1S/C26H31FN8O3/c1-14-29-11-17(12-30-14)37-24-32-22-20(23(33-24)35-8-6-7-16(28)13-35)18-9-15(27)10-19(21(18)31-22)34(5)25(36)38-26(2,3)4/h9-12,16H,6-8,13,28H2,1-5H3,(H,31,32,33)/t16-/m1/s1
InChIKeyBWTOIVKYYRZTNX-MRXNPFEDSA-N
XLogP4.44
TPSA135.38 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.59
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate with MolForge

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Related Compounds

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CID 77475050
chloromethyl N-[6-fluoro-4-[(1R,4R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 144589720
2-amino-N-[4-[(7R)-7-(3-amino-2-oxopropyl)-5-azaspiro[2.4]heptan-5-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylacetamide
CID 159912740
N-[5-[6-fluoro-8-[methyl(propanoyl)amino]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-5-azaspiro[2.4]heptan-7-yl]propanamide
CID 130337294
tert-butyl N-[6-fluoro-5-formyl-4-[(1S,4S,5R)-5-methyl-2-azabicyclo[2.2.1]heptan-2-yl]-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 161333700
[[4-[(1R,4R,5R)-5-amino-2-azabicyclo[2.2.1]heptan-2-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-methylcarbamoyl]oxymethyl 2-(dimethylamino)acetate
CID 90066506
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CID 123939538
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4-(3-aminopiperidin-1-yl)-6-fluoro-8-(methylamino)-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indole-5-carbonitrile
CID 123646634
tert-butyl N-[4-[3-ethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-fluoro-2-methylsulfonyl-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate
CID 123388172
3-[8-ethyl-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-4-yl]-3-azabicyclo[3.2.0]heptan-6-ol
CID 157218250
4-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-(2-tert-butylpyrimidin-5-yl)oxy-6-fluoro-N-methyl-9H-pyrimido[4,5-b]indol-8-amine
CID 149323476

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate (CID 130337324) is tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is Cc1ncc(Oc2nc(N3CCC[C@@H](N)C3)c3c(n2)[nH]c2c(N(C)C(=O)OC(C)(C)C)cc(F)cc23)cn1.
What is the InChIKey of tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
The InChIKey is BWTOIVKYYRZTNX-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H31FN8O3/c1-14-29-11-17(12-30-14)37-24-32-22-20(23(33-24)35-8-6-7-16(28)13-35)18-9-15(27)10-19(21(18)31-22)34(5)25(36)38-26(2,3)4/h9-12,16H,6-8,13,28H2,1-5H3,(H,31,32,33)/t16-/m1/s1.
What are the key properties of tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate?
tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate has a molecular weight of 522.59 g/mol, XLogP of 4.44, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[(3R)-3-aminopiperidin-1-yl]-6-fluoro-2-(2-methylpyrimidin-5-yl)oxy-9H-pyrimido[4,5-b]indol-8-yl]-N-methylcarbamate is sourced from PubChem (CID 130337324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).