5-[2-chloro-4-(dimethylamino)phenyl]-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine

C27H32ClFN4O — CID 10311048

IUPAC5-[2-chloro-4-(dimethylamino)phenyl]-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
SMILESCCc1nc(-c2ccc(N(C)C)cc2Cl)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF
InChIInChI=1S/C27H32ClFN4O/c1-5-22-25(20-12-11-18(33(3)4)16-21(20)28)30-23(6-2)27(31-22)32-26-19-10-8-7-9-17(19)15-24(26)34-14-13-29/h7-12,16,24,26H,5-6,13-15H2,1-4H3,(H,31,32)/t24-,26+/m0/s1
InChIKeyAGAUISVMQVCGSO-AZGAKELHSA-N
MW483.03 g/mol
LogP6.05
Rot. Bonds9

About 5-[2-chloro-4-(dimethylamino)phenyl]-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine

5-[2-chloro-4-(dimethylamino)phenyl]-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine (PubChem CID 10311048) has the molecular formula C27H32ClFN4O and a molecular weight of 483.03 g/mol. Its IUPAC name is 5-[2-chloro-4-(dimethylamino)phenyl]-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine.

Molecular Properties

Compound Name5-[2-chloro-4-(dimethylamino)phenyl]-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
PubChem CID10311048
Molecular FormulaC27H32ClFN4O
Molecular Weight483.03 g/mol
Exact Mass482.22
IUPAC Name5-[2-chloro-4-(dimethylamino)phenyl]-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine
SMILESCCc1nc(-c2ccc(N(C)C)cc2Cl)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF
InChIInChI=1S/C27H32ClFN4O/c1-5-22-25(20-12-11-18(33(3)4)16-21(20)28)30-23(6-2)27(31-22)32-26-19-10-8-7-9-17(19)15-24(26)34-14-13-29/h7-12,16,24,26H,5-6,13-15H2,1-4H3,(H,31,32)/t24-,26+/m0/s1
InChIKeyAGAUISVMQVCGSO-AZGAKELHSA-N
XLogP6.05
TPSA50.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.03
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[2-chloro-4-(dimethylamino)phenyl]-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine?
The IUPAC name of 5-[2-chloro-4-(dimethylamino)phenyl]-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine (CID 10311048) is 5-[2-chloro-4-(dimethylamino)phenyl]-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine.
What is the SMILES notation for 5-[2-chloro-4-(dimethylamino)phenyl]-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine?
The canonical SMILES for 5-[2-chloro-4-(dimethylamino)phenyl]-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine is CCc1nc(-c2ccc(N(C)C)cc2Cl)c(CC)nc1N[C@@H]1c2ccccc2C[C@@H]1OCCF.
What is the InChIKey of 5-[2-chloro-4-(dimethylamino)phenyl]-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine?
The InChIKey is AGAUISVMQVCGSO-AZGAKELHSA-N. The full InChI is InChI=1S/C27H32ClFN4O/c1-5-22-25(20-12-11-18(33(3)4)16-21(20)28)30-23(6-2)27(31-22)32-26-19-10-8-7-9-17(19)15-24(26)34-14-13-29/h7-12,16,24,26H,5-6,13-15H2,1-4H3,(H,31,32)/t24-,26+/m0/s1.
What are the key properties of 5-[2-chloro-4-(dimethylamino)phenyl]-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine?
5-[2-chloro-4-(dimethylamino)phenyl]-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine has a molecular weight of 483.03 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-chloro-4-(dimethylamino)phenyl]-3,6-diethyl-N-[(1R,2S)-2-(2-fluoroethoxy)-2,3-dihydro-1H-inden-1-yl]pyrazin-2-amine is sourced from PubChem (CID 10311048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).