(1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol;(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol

C34H36N12O4 — CID 165005093

IUPAC(1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol;(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol
SMILESNc1nc(N[C@@H]2C[C@@H]3O[C@H]2C[C@H]3O)c2ccc(-c3ccn[nH]3)cc2n1.Nc1nc(N[C@@H]2C[C@H]3C[C@H](O)[C@@H]2O3)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/2C17H18N6O2/c18-17-21-12-5-8(11-3-4-19-23-11)1-2-10(12)16(22-17)20-13-6-9-7-14(24)15(13)25-9;18-17-21-11-5-8(10-3-4-19-23-10)1-2-9(11)16(22-17)20-12-6-15-13(24)7-14(12)25-15/h1-5,9,13-15,24H,6-7H2,(H,19,23)(H3,18,20,21,22);1-5,12-15,24H,6-7H2,(H,19,23)(H3,18,20,21,22)/t9-,13+,14-,15+;12-,13-,14+,15+/m01/s1
InChIKeyIVHVHHHJDSWJLF-GUUWUFLSSA-N
MW676.74 g/mol
LogP2.61
Rot. Bonds6

About (1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol;(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol

(1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol;(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol (PubChem CID 165005093) has the molecular formula C34H36N12O4 and a molecular weight of 676.74 g/mol. Its IUPAC name is (1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol;(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol.

Molecular Properties

Compound Name(1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol;(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol
PubChem CID165005093
Molecular FormulaC34H36N12O4
Molecular Weight676.74 g/mol
Exact Mass676.30
IUPAC Name(1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol;(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol
SMILESNc1nc(N[C@@H]2C[C@@H]3O[C@H]2C[C@H]3O)c2ccc(-c3ccn[nH]3)cc2n1.Nc1nc(N[C@@H]2C[C@H]3C[C@H](O)[C@@H]2O3)c2ccc(-c3ccn[nH]3)cc2n1
InChIInChI=1S/2C17H18N6O2/c18-17-21-12-5-8(11-3-4-19-23-11)1-2-10(12)16(22-17)20-13-6-9-7-14(24)15(13)25-9;18-17-21-11-5-8(10-3-4-19-23-10)1-2-9(11)16(22-17)20-12-6-15-13(24)7-14(12)25-15/h1-5,9,13-15,24H,6-7H2,(H,19,23)(H3,18,20,21,22);1-5,12-15,24H,6-7H2,(H,19,23)(H3,18,20,21,22)/t9-,13+,14-,15+;12-,13-,14+,15+/m01/s1
InChIKeyIVHVHHHJDSWJLF-GUUWUFLSSA-N
XLogP2.61
TPSA243.94 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500676.74
LogP ≤ 52.61
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze (1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol;(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol with MolForge

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Related Compounds

(3S,4R)-4-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxolan-3-ol
CID 154649350
(3S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxan-3-ol
CID 154649406
[3-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-yl]methanol
CID 154649517
4-N-(7-oxabicyclo[2.2.1]heptan-2-yl)-7-(1H-pyrazol-5-yl)quinazoline-2,4-diamine
CID 154649562
(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol
CID 156785291
(1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol
CID 156785293
(1S,2R,4R,6S)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol
CID 156785296
(1R,2S,4R,5S)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol
CID 156785298
(3R,5S)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]oxan-3-ol
CID 156786004
(1R,2S,4R,5S)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol
CID 157020742
(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol
CID 157020744
4-N-[(1R,2R,4S)-7-oxabicyclo[2.2.1]heptan-2-yl]-7-(1H-pyrazol-5-yl)quinazoline-2,4-diamine
CID 157020749

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol;(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol?
The IUPAC name of (1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol;(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol (CID 165005093) is (1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol;(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol.
What is the SMILES notation for (1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol;(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol?
The canonical SMILES for (1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol;(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol is Nc1nc(N[C@@H]2C[C@@H]3O[C@H]2C[C@H]3O)c2ccc(-c3ccn[nH]3)cc2n1.Nc1nc(N[C@@H]2C[C@H]3C[C@H](O)[C@@H]2O3)c2ccc(-c3ccn[nH]3)cc2n1.
What is the InChIKey of (1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol;(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol?
The InChIKey is IVHVHHHJDSWJLF-GUUWUFLSSA-N. The full InChI is InChI=1S/2C17H18N6O2/c18-17-21-12-5-8(11-3-4-19-23-11)1-2-10(12)16(22-17)20-13-6-9-7-14(24)15(13)25-9;18-17-21-11-5-8(10-3-4-19-23-10)1-2-9(11)16(22-17)20-12-6-15-13(24)7-14(12)25-15/h1-5,9,13-15,24H,6-7H2,(H,19,23)(H3,18,20,21,22);1-5,12-15,24H,6-7H2,(H,19,23)(H3,18,20,21,22)/t9-,13+,14-,15+;12-,13-,14+,15+/m01/s1.
What are the key properties of (1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol;(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol?
(1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol;(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol has a molecular weight of 676.74 g/mol, XLogP of 2.61, 6 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5R)-5-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol;(1R,2S,4S,6R)-6-[[2-amino-7-(1H-pyrazol-5-yl)quinazolin-4-yl]amino]-7-oxabicyclo[2.2.1]heptan-2-ol is sourced from PubChem (CID 165005093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).