(1R,2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol

C23H21Cl2N3O — CID 58583367

IUPAC(1R,2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESCc1nc(-c2ccc(Cl)cc2Cl)c(C2CC2)nc1N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C23H21Cl2N3O/c1-12-23(28-21-16-5-3-2-4-14(16)10-19(21)29)27-20(13-6-7-13)22(26-12)17-9-8-15(24)11-18(17)25/h2-5,8-9,11,13,19,21,29H,6-7,10H2,1H3,(H,27,28)/t19-,21+/m0/s1
InChIKeyBJWMEIJLEQRZFR-PZJWPPBQSA-N
MW426.35 g/mol
LogP5.71
Rot. Bonds4

About (1R,2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol

(1R,2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol (PubChem CID 58583367) has the molecular formula C23H21Cl2N3O and a molecular weight of 426.35 g/mol. Its IUPAC name is (1R,2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
PubChem CID58583367
Molecular FormulaC23H21Cl2N3O
Molecular Weight426.35 g/mol
Exact Mass425.11
IUPAC Name(1R,2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
SMILESCc1nc(-c2ccc(Cl)cc2Cl)c(C2CC2)nc1N[C@@H]1c2ccccc2C[C@@H]1O
InChIInChI=1S/C23H21Cl2N3O/c1-12-23(28-21-16-5-3-2-4-14(16)10-19(21)29)27-20(13-6-7-13)22(26-12)17-9-8-15(24)11-18(17)25/h2-5,8-9,11,13,19,21,29H,6-7,10H2,1H3,(H,27,28)/t19-,21+/m0/s1
InChIKeyBJWMEIJLEQRZFR-PZJWPPBQSA-N
XLogP5.71
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.35
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The IUPAC name of (1R,2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol (CID 58583367) is (1R,2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol.
What is the SMILES notation for (1R,2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The canonical SMILES for (1R,2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol is Cc1nc(-c2ccc(Cl)cc2Cl)c(C2CC2)nc1N[C@@H]1c2ccccc2C[C@@H]1O.
What is the InChIKey of (1R,2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
The InChIKey is BJWMEIJLEQRZFR-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H21Cl2N3O/c1-12-23(28-21-16-5-3-2-4-14(16)10-19(21)29)27-20(13-6-7-13)22(26-12)17-9-8-15(24)11-18(17)25/h2-5,8-9,11,13,19,21,29H,6-7,10H2,1H3,(H,27,28)/t19-,21+/m0/s1.
What are the key properties of (1R,2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol?
(1R,2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol has a molecular weight of 426.35 g/mol, XLogP of 5.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-[[6-cyclopropyl-5-(2,4-dichlorophenyl)-3-methylpyrazin-2-yl]amino]-2,3-dihydro-1H-inden-2-ol is sourced from PubChem (CID 58583367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).