(Z)-[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-(6-methylspiro[2.5]octan-2-yl)purin-2-yl]-aminomethylidene]carbamic acid

C29H42N8O3 — CID 144677984

IUPAC(Z)-[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-(6-methylspiro[2.5]octan-2-yl)purin-2-yl]-aminomethylidene]carbamic acid
SMILESCC1CCC2(CC1)CC2n1c(N2CCOC3CCCC32)nc2nc(/C(N)=N/C(=O)O)nc(N[C@H](C)C3CCC3)c21
InChIInChI=1S/C29H42N8O3/c1-16-9-11-29(12-10-16)15-21(29)37-22-24(31-17(2)18-5-3-6-18)33-26(23(30)32-28(38)39)34-25(22)35-27(37)36-13-14-40-20-8-4-7-19(20)36/h16-21H,3-15H2,1-2H3,(H2,30,32)(H,38,39)(H,31,33,34)/t16?,17-,19?,20?,21?,29?/m1/s1
InChIKeyOKWDINMKKGHIOA-APCCVWLISA-N
MW550.71 g/mol
LogP4.71
Rot. Bonds6

About (Z)-[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-(6-methylspiro[2.5]octan-2-yl)purin-2-yl]-aminomethylidene]carbamic acid

(Z)-[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-(6-methylspiro[2.5]octan-2-yl)purin-2-yl]-aminomethylidene]carbamic acid (PubChem CID 144677984) has the molecular formula C29H42N8O3 and a molecular weight of 550.71 g/mol. Its IUPAC name is (Z)-[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-(6-methylspiro[2.5]octan-2-yl)purin-2-yl]-aminomethylidene]carbamic acid.

Molecular Properties

Compound Name(Z)-[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-(6-methylspiro[2.5]octan-2-yl)purin-2-yl]-aminomethylidene]carbamic acid
PubChem CID144677984
Molecular FormulaC29H42N8O3
Molecular Weight550.71 g/mol
Exact Mass550.34
IUPAC Name(Z)-[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-(6-methylspiro[2.5]octan-2-yl)purin-2-yl]-aminomethylidene]carbamic acid
SMILESCC1CCC2(CC1)CC2n1c(N2CCOC3CCCC32)nc2nc(/C(N)=N/C(=O)O)nc(N[C@H](C)C3CCC3)c21
InChIInChI=1S/C29H42N8O3/c1-16-9-11-29(12-10-16)15-21(29)37-22-24(31-17(2)18-5-3-6-18)33-26(23(30)32-28(38)39)34-25(22)35-27(37)36-13-14-40-20-8-4-7-19(20)36/h16-21H,3-15H2,1-2H3,(H2,30,32)(H,38,39)(H,31,33,34)/t16?,17-,19?,20?,21?,29?/m1/s1
InChIKeyOKWDINMKKGHIOA-APCCVWLISA-N
XLogP4.71
TPSA143.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (Z)-[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-(6-methylspiro[2.5]octan-2-yl)purin-2-yl]-aminomethylidene]carbamic acid with MolForge

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Related Compounds

[amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid
CID 123420581
(Z)-[[8-[(2R)-4-acetyl-2-phenylpiperazin-1-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-aminomethylidene]carbamic acid
CID 144678454
(Z)-[amino-[6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclopentyl-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 134468693
[amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(2-phenylethyl)purin-2-yl]methylidene]carbamic acid
CID 123357554
[amino-[6-(1-cyclobutylethylamino)-8-(cyclopenten-1-yl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 123332415
[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethylcyclohexyl)methyl]-8-[2-(2-methylpropyl)piperidin-1-yl]purin-2-yl]methylidene]carbamic acid
CID 123336003
1-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(3R)-3-phenylmorpholin-4-yl]-7-[(2R)-spiro[2.5]octan-2-yl]purin-2-yl]ethane-1,2-diol
CID 144678226
3-[8-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137152706
3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136954941
(Z)-[amino-[8-benzoyl-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
CID 134468707
[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethenyl]purin-2-yl]methylidene]carbamic acid
CID 123413237
(Z)-[amino-[4-amino-6-[[(1R)-1-cyclobutylethyl]amino]-5-[(4-methylcyclohexyl)methylamino]pyrimidin-2-yl]methylidene]carbamic acid
CID 134467578

Frequently Asked Questions

What is the IUPAC name of (Z)-[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-(6-methylspiro[2.5]octan-2-yl)purin-2-yl]-aminomethylidene]carbamic acid?
The IUPAC name of (Z)-[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-(6-methylspiro[2.5]octan-2-yl)purin-2-yl]-aminomethylidene]carbamic acid (CID 144677984) is (Z)-[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-(6-methylspiro[2.5]octan-2-yl)purin-2-yl]-aminomethylidene]carbamic acid.
What is the SMILES notation for (Z)-[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-(6-methylspiro[2.5]octan-2-yl)purin-2-yl]-aminomethylidene]carbamic acid?
The canonical SMILES for (Z)-[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-(6-methylspiro[2.5]octan-2-yl)purin-2-yl]-aminomethylidene]carbamic acid is CC1CCC2(CC1)CC2n1c(N2CCOC3CCCC32)nc2nc(/C(N)=N/C(=O)O)nc(N[C@H](C)C3CCC3)c21.
What is the InChIKey of (Z)-[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-(6-methylspiro[2.5]octan-2-yl)purin-2-yl]-aminomethylidene]carbamic acid?
The InChIKey is OKWDINMKKGHIOA-APCCVWLISA-N. The full InChI is InChI=1S/C29H42N8O3/c1-16-9-11-29(12-10-16)15-21(29)37-22-24(31-17(2)18-5-3-6-18)33-26(23(30)32-28(38)39)34-25(22)35-27(37)36-13-14-40-20-8-4-7-19(20)36/h16-21H,3-15H2,1-2H3,(H2,30,32)(H,38,39)(H,31,33,34)/t16?,17-,19?,20?,21?,29?/m1/s1.
What are the key properties of (Z)-[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-(6-methylspiro[2.5]octan-2-yl)purin-2-yl]-aminomethylidene]carbamic acid?
(Z)-[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-(6-methylspiro[2.5]octan-2-yl)purin-2-yl]-aminomethylidene]carbamic acid has a molecular weight of 550.71 g/mol, XLogP of 4.71, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-[[8-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-(6-methylspiro[2.5]octan-2-yl)purin-2-yl]-aminomethylidene]carbamic acid is sourced from PubChem (CID 144677984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).