trans-(1R,2R)-N-[8-[[3-[1-amino-6-(methylcarbamoylamino)-2,7-naphthyridin-3-yl]-4-pyridinyl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide

C39H34N12O2 — CID 142447477

IUPACtrans-(1R,2R)-N-[8-[[3-[1-amino-6-(methylcarbamoylamino)-2,7-naphthyridin-3-yl]-4-pyridinyl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESCNC(=O)Nc1cc2cc(-c3cnccc3CNc3nc(-c4cnccc4C)cc4cc(NC(=O)[C@@H]5C[C@H]5c5cccnc5)ncc34)nc(N)c2cn1
InChIInChI=1S/C39H34N12O2/c1-21-5-8-43-17-28(21)32-11-25-13-34(50-38(52)27-14-26(27)22-4-3-7-42-15-22)46-20-31(25)37(49-32)47-16-23-6-9-44-18-29(23)33-10-24-12-35(51-39(53)41-2)45-19-30(24)36(40)48-33/h3-13,15,17-20,26-27H,14,16H2,1-2H3,(H2,40,48)(H,47,49)(H,46,50,52)(H2,41,45,51,53)/t26-,27+/m0/s1
InChIKeyKBDAHLAHGXSKON-RRPNLBNLSA-N
MW702.78 g/mol
LogP6.09
Rot. Bonds9

About trans-(1R,2R)-N-[8-[[3-[1-amino-6-(methylcarbamoylamino)-2,7-naphthyridin-3-yl]-4-pyridinyl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide

trans-(1R,2R)-N-[8-[[3-[1-amino-6-(methylcarbamoylamino)-2,7-naphthyridin-3-yl]-4-pyridinyl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide (PubChem CID 142447477) has the molecular formula C39H34N12O2 and a molecular weight of 702.78 g/mol. Its IUPAC name is trans-(1R,2R)-N-[8-[[3-[1-amino-6-(methylcarbamoylamino)-2,7-naphthyridin-3-yl]-4-pyridinyl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide.

Molecular Properties

Compound Nametrans-(1R,2R)-N-[8-[[3-[1-amino-6-(methylcarbamoylamino)-2,7-naphthyridin-3-yl]-4-pyridinyl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
PubChem CID142447477
Molecular FormulaC39H34N12O2
Molecular Weight702.78 g/mol
Exact Mass702.29
IUPAC Nametrans-(1R,2R)-N-[8-[[3-[1-amino-6-(methylcarbamoylamino)-2,7-naphthyridin-3-yl]-4-pyridinyl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
SMILESCNC(=O)Nc1cc2cc(-c3cnccc3CNc3nc(-c4cnccc4C)cc4cc(NC(=O)[C@@H]5C[C@H]5c5cccnc5)ncc34)nc(N)c2cn1
InChIInChI=1S/C39H34N12O2/c1-21-5-8-43-17-28(21)32-11-25-13-34(50-38(52)27-14-26(27)22-4-3-7-42-15-22)46-20-31(25)37(49-32)47-16-23-6-9-44-18-29(23)33-10-24-12-35(51-39(53)41-2)45-19-30(24)36(40)48-33/h3-13,15,17-20,26-27H,14,16H2,1-2H3,(H2,40,48)(H,47,49)(H,46,50,52)(H2,41,45,51,53)/t26-,27+/m0/s1
InChIKeyKBDAHLAHGXSKON-RRPNLBNLSA-N
XLogP6.09
TPSA198.51 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500702.78
LogP ≤ 56.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze trans-(1R,2R)-N-[8-[[3-[1-amino-6-(methylcarbamoylamino)-2,7-naphthyridin-3-yl]-4-pyridinyl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide with MolForge

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Related Compounds

trans-(1R,2R)-N-[8-amino-6-(2-methylphenyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 158709120
cis-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-formylcyclopropane-1-carboxamide
CID 139469052
trans-(1S,2S)-N-[8-amino-6-[4-(2-hydroxyethyl)-3-pyridinyl]-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 135344959
trans-(1R,2R)-N-(8-amino-6-chloro-2,7-naphthyridin-3-yl)-2-pyridin-3-ylcyclopropane-1-carboxamide
CID 135344396
[(1R,2R)-2-[[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]carbamoyl]cyclopropyl]methyl acetate
CID 140921107
N-[8-amino-6-(4-ethyl-3-pyridinyl)-2,7-naphthyridin-3-yl]cyclopropanecarboxamide
CID 135344454
N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(oxan-4-yl)cyclopropane-1-carboxamide
CID 135345062
trans-(1R,2R)-N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-[1-(oxan-2-yl)pyrazol-3-yl]cyclopropane-1-carboxamide
CID 139468679
N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]spiro[2.2]pentane-2-carboxamide
CID 135344663
1-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-[(2S)-2-hydroxypropyl]urea
CID 135349081
N-[8-amino-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-3-oxabicyclo[3.1.0]hexane-6-carboxamide
CID 135345211
trans-(1S,2S)-N-[8-amino-6-(2-benzyl-4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 139468977

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-N-[8-[[3-[1-amino-6-(methylcarbamoylamino)-2,7-naphthyridin-3-yl]-4-pyridinyl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The IUPAC name of trans-(1R,2R)-N-[8-[[3-[1-amino-6-(methylcarbamoylamino)-2,7-naphthyridin-3-yl]-4-pyridinyl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide (CID 142447477) is trans-(1R,2R)-N-[8-[[3-[1-amino-6-(methylcarbamoylamino)-2,7-naphthyridin-3-yl]-4-pyridinyl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide.
What is the SMILES notation for trans-(1R,2R)-N-[8-[[3-[1-amino-6-(methylcarbamoylamino)-2,7-naphthyridin-3-yl]-4-pyridinyl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The canonical SMILES for trans-(1R,2R)-N-[8-[[3-[1-amino-6-(methylcarbamoylamino)-2,7-naphthyridin-3-yl]-4-pyridinyl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide is CNC(=O)Nc1cc2cc(-c3cnccc3CNc3nc(-c4cnccc4C)cc4cc(NC(=O)[C@@H]5C[C@H]5c5cccnc5)ncc34)nc(N)c2cn1.
What is the InChIKey of trans-(1R,2R)-N-[8-[[3-[1-amino-6-(methylcarbamoylamino)-2,7-naphthyridin-3-yl]-4-pyridinyl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
The InChIKey is KBDAHLAHGXSKON-RRPNLBNLSA-N. The full InChI is InChI=1S/C39H34N12O2/c1-21-5-8-43-17-28(21)32-11-25-13-34(50-38(52)27-14-26(27)22-4-3-7-42-15-22)46-20-31(25)37(49-32)47-16-23-6-9-44-18-29(23)33-10-24-12-35(51-39(53)41-2)45-19-30(24)36(40)48-33/h3-13,15,17-20,26-27H,14,16H2,1-2H3,(H2,40,48)(H,47,49)(H,46,50,52)(H2,41,45,51,53)/t26-,27+/m0/s1.
What are the key properties of trans-(1R,2R)-N-[8-[[3-[1-amino-6-(methylcarbamoylamino)-2,7-naphthyridin-3-yl]-4-pyridinyl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide?
trans-(1R,2R)-N-[8-[[3-[1-amino-6-(methylcarbamoylamino)-2,7-naphthyridin-3-yl]-4-pyridinyl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide has a molecular weight of 702.78 g/mol, XLogP of 6.09, 9 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-N-[8-[[3-[1-amino-6-(methylcarbamoylamino)-2,7-naphthyridin-3-yl]-4-pyridinyl]methylamino]-6-(4-methyl-3-pyridinyl)-2,7-naphthyridin-3-yl]-2-pyridin-3-ylcyclopropane-1-carboxamide is sourced from PubChem (CID 142447477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).