(3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one

C24H22ClN5O2 — CID 45256192

IUPAC(3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
SMILESO=C1N[C@H]2c3cc(Nc4ncc(Cl)c(Nc5cccc6c5CCCC6)n4)ccc3C[C@H]2O1
InChIInChI=1S/C24H22ClN5O2/c25-18-12-26-23(30-22(18)28-19-7-3-5-13-4-1-2-6-16(13)19)27-15-9-8-14-10-20-21(17(14)11-15)29-24(31)32-20/h3,5,7-9,11-12,20-21H,1-2,4,6,10H2,(H,29,31)(H2,26,27,28,30)/t20-,21+/m1/s1
InChIKeyGNBCSICJCDWIIX-RTWAWAEBSA-N
MW447.93 g/mol
LogP5.20
Rot. Bonds4

About (3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one

(3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one (PubChem CID 45256192) has the molecular formula C24H22ClN5O2 and a molecular weight of 447.93 g/mol. Its IUPAC name is (3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name(3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
PubChem CID45256192
Molecular FormulaC24H22ClN5O2
Molecular Weight447.93 g/mol
Exact Mass447.15
IUPAC Name(3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
SMILESO=C1N[C@H]2c3cc(Nc4ncc(Cl)c(Nc5cccc6c5CCCC6)n4)ccc3C[C@H]2O1
InChIInChI=1S/C24H22ClN5O2/c25-18-12-26-23(30-22(18)28-19-7-3-5-13-4-1-2-6-16(13)19)27-15-9-8-14-10-20-21(17(14)11-15)29-24(31)32-20/h3,5,7-9,11-12,20-21H,1-2,4,6,10H2,(H,29,31)(H2,26,27,28,30)/t20-,21+/m1/s1
InChIKeyGNBCSICJCDWIIX-RTWAWAEBSA-N
XLogP5.20
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.93
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one with MolForge

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Launch Full Analysis

Related Compounds

N-[[4-[[2-[[(8bR)-2-oxo-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-7-yl]amino]-5-chloropyrimidin-4-yl]amino]phenyl]methyl]cyclopropanesulfonamide
CID 58496226
(3aR,8bS)-7-[[5-chloro-4-(2,3-dihydro-1H-inden-4-ylamino)-5-methyl-4H-pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
CID 66981702
(8bR)-7-[[5-methyl-4-[(2,2,4-trimethyl-3-oxo-1,4-benzoxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
CID 58496181
(3aS,8bR)-7-[[5-methyl-4-[(2,2,4-trimethyl-3-oxopyrido[3,2-b][1,4]oxazin-6-yl)amino]pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one
CID 45256908
7-[[5-chloro-2-[[(7S)-7-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-yl]amino]pyrimidin-4-yl]amino]-2,3-dihydroisoindol-1-one
CID 166872922
(4aS,9aR)-6-[[5-methyl-4-(methylamino)pyrimidin-2-yl]amino]-4,4a,9,9a-tetrahydroindeno[2,1-b][1,4]oxazin-3-one
CID 58496175
3-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-N-methylpyridine-2-carboxamide
CID 166872504
5-bromo-3-chloro-N-(5,6,7,8-tetrahydronaphthalen-1-yl)pyridin-2-amine
CID 103583036
2-[[5-chloro-2-[(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-8-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 66829999
7-[[5-chloro-4-[(1-methylbenzimidazol-4-yl)amino]pyrimidin-2-yl]amino]-1-methyl-4,5-dihydro-3H-1-benzazepin-2-one
CID 66830053
2-[[5-chloro-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ylamino)pyrimidin-4-yl]amino]-5-fluorobenzamide
CID 166872528
2-[[5-chloro-2-[(3-cyclopentyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzamide
CID 166872557

Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one?
The IUPAC name of (3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one (CID 45256192) is (3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one.
What is the SMILES notation for (3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one?
The canonical SMILES for (3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one is O=C1N[C@H]2c3cc(Nc4ncc(Cl)c(Nc5cccc6c5CCCC6)n4)ccc3C[C@H]2O1.
What is the InChIKey of (3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one?
The InChIKey is GNBCSICJCDWIIX-RTWAWAEBSA-N. The full InChI is InChI=1S/C24H22ClN5O2/c25-18-12-26-23(30-22(18)28-19-7-3-5-13-4-1-2-6-16(13)19)27-15-9-8-14-10-20-21(17(14)11-15)29-24(31)32-20/h3,5,7-9,11-12,20-21H,1-2,4,6,10H2,(H,29,31)(H2,26,27,28,30)/t20-,21+/m1/s1.
What are the key properties of (3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one?
(3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one has a molecular weight of 447.93 g/mol, XLogP of 5.20, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-7-[[5-chloro-4-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pyrimidin-2-yl]amino]-1,3a,4,8b-tetrahydroindeno[1,2-d][1,3]oxazol-2-one is sourced from PubChem (CID 45256192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).