3-[[2-amino-3-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methoxy]-5-[(2'S,4S)-2',5-dimethylspiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]pyrazin-2-amine

C27H30N6O3 — CID 175423675

IUPAC3-[[2-amino-3-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methoxy]-5-[(2'S,4S)-2',5-dimethylspiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]pyrazin-2-amine
SMILESCc1cc(-c2cnc(N)c(OCc3ccnc(N)c3O[C@H]3CCOC3)n2)cc2c1[C@]1(CN=C2)C[C@@H]1C
InChIInChI=1S/C27H30N6O3/c1-15-7-18(8-19-10-30-14-27(22(15)19)9-16(27)2)21-11-32-25(29)26(33-21)35-12-17-3-5-31-24(28)23(17)36-20-4-6-34-13-20/h3,5,7-8,10-11,16,20H,4,6,9,12-14H2,1-2H3,(H2,28,31)(H2,29,32)/t16-,20-,27-/m0/s1
InChIKeyRXPWSMBPTYNENF-ZQDHAPQSSA-N
MW486.58 g/mol
LogP3.47
Rot. Bonds6

About 3-[[2-amino-3-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methoxy]-5-[(2'S,4S)-2',5-dimethylspiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]pyrazin-2-amine

3-[[2-amino-3-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methoxy]-5-[(2'S,4S)-2',5-dimethylspiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]pyrazin-2-amine (PubChem CID 175423675) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-[[2-amino-3-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methoxy]-5-[(2'S,4S)-2',5-dimethylspiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]pyrazin-2-amine.

Molecular Properties

Compound Name3-[[2-amino-3-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methoxy]-5-[(2'S,4S)-2',5-dimethylspiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]pyrazin-2-amine
PubChem CID175423675
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name3-[[2-amino-3-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methoxy]-5-[(2'S,4S)-2',5-dimethylspiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]pyrazin-2-amine
SMILESCc1cc(-c2cnc(N)c(OCc3ccnc(N)c3O[C@H]3CCOC3)n2)cc2c1[C@]1(CN=C2)C[C@@H]1C
InChIInChI=1S/C27H30N6O3/c1-15-7-18(8-19-10-30-14-27(22(15)19)9-16(27)2)21-11-32-25(29)26(33-21)35-12-17-3-5-31-24(28)23(17)36-20-4-6-34-13-20/h3,5,7-8,10-11,16,20H,4,6,9,12-14H2,1-2H3,(H2,28,31)(H2,29,32)/t16-,20-,27-/m0/s1
InChIKeyRXPWSMBPTYNENF-ZQDHAPQSSA-N
XLogP3.47
TPSA130.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[2-amino-3-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methoxy]-5-[(2'S,4S)-2',5-dimethylspiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]pyrazin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-3-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methoxy]-5-[(2'S,4S)-2',5-dimethylspiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]pyrazin-2-amine?
The IUPAC name of 3-[[2-amino-3-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methoxy]-5-[(2'S,4S)-2',5-dimethylspiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]pyrazin-2-amine (CID 175423675) is 3-[[2-amino-3-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methoxy]-5-[(2'S,4S)-2',5-dimethylspiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]pyrazin-2-amine.
What is the SMILES notation for 3-[[2-amino-3-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methoxy]-5-[(2'S,4S)-2',5-dimethylspiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]pyrazin-2-amine?
The canonical SMILES for 3-[[2-amino-3-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methoxy]-5-[(2'S,4S)-2',5-dimethylspiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]pyrazin-2-amine is Cc1cc(-c2cnc(N)c(OCc3ccnc(N)c3O[C@H]3CCOC3)n2)cc2c1[C@]1(CN=C2)C[C@@H]1C.
What is the InChIKey of 3-[[2-amino-3-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methoxy]-5-[(2'S,4S)-2',5-dimethylspiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]pyrazin-2-amine?
The InChIKey is RXPWSMBPTYNENF-ZQDHAPQSSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-15-7-18(8-19-10-30-14-27(22(15)19)9-16(27)2)21-11-32-25(29)26(33-21)35-12-17-3-5-31-24(28)23(17)36-20-4-6-34-13-20/h3,5,7-8,10-11,16,20H,4,6,9,12-14H2,1-2H3,(H2,28,31)(H2,29,32)/t16-,20-,27-/m0/s1.
What are the key properties of 3-[[2-amino-3-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methoxy]-5-[(2'S,4S)-2',5-dimethylspiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]pyrazin-2-amine?
3-[[2-amino-3-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methoxy]-5-[(2'S,4S)-2',5-dimethylspiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]pyrazin-2-amine has a molecular weight of 486.58 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-3-[(3S)-oxolan-3-yl]oxy-4-pyridinyl]methoxy]-5-[(2'S,4S)-2',5-dimethylspiro[3H-isoquinoline-4,1'-cyclopropane]-7-yl]pyrazin-2-amine is sourced from PubChem (CID 175423675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).