[4-[[4-[4-(difluoromethoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone

C27H29F2N7O2 — CID 54754919

IUPAC[4-[[4-[4-(difluoromethoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone
SMILESCc1cnc2n1CCN(C(=O)C1CCC(Nc3nccc(-n4ccc5c(OC(F)F)cccc54)n3)CC1)C2
InChIInChI=1S/C27H29F2N7O2/c1-17-15-31-24-16-34(13-14-35(17)24)25(37)18-5-7-19(8-6-18)32-27-30-11-9-23(33-27)36-12-10-20-21(36)3-2-4-22(20)38-26(28)29/h2-4,9-12,15,18-19,26H,5-8,13-14,16H2,1H3,(H,30,32,33)
InChIKeyLXPHTXNAKBRLBM-UHFFFAOYSA-N
MW521.57 g/mol
LogP4.54
Rot. Bonds6

About [4-[[4-[4-(difluoromethoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone

[4-[[4-[4-(difluoromethoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone (PubChem CID 54754919) has the molecular formula C27H29F2N7O2 and a molecular weight of 521.57 g/mol. Its IUPAC name is [4-[[4-[4-(difluoromethoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone.

Molecular Properties

Compound Name[4-[[4-[4-(difluoromethoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone
PubChem CID54754919
Molecular FormulaC27H29F2N7O2
Molecular Weight521.57 g/mol
Exact Mass521.24
IUPAC Name[4-[[4-[4-(difluoromethoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone
SMILESCc1cnc2n1CCN(C(=O)C1CCC(Nc3nccc(-n4ccc5c(OC(F)F)cccc54)n3)CC1)C2
InChIInChI=1S/C27H29F2N7O2/c1-17-15-31-24-16-34(13-14-35(17)24)25(37)18-5-7-19(8-6-18)32-27-30-11-9-23(33-27)36-12-10-20-21(36)3-2-4-22(20)38-26(28)29/h2-4,9-12,15,18-19,26H,5-8,13-14,16H2,1H3,(H,30,32,33)
InChIKeyLXPHTXNAKBRLBM-UHFFFAOYSA-N
XLogP4.54
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.57
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [4-[[4-[4-(difluoromethoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-[4-(difluoromethoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone?
The IUPAC name of [4-[[4-[4-(difluoromethoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone (CID 54754919) is [4-[[4-[4-(difluoromethoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone.
What is the SMILES notation for [4-[[4-[4-(difluoromethoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone?
The canonical SMILES for [4-[[4-[4-(difluoromethoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone is Cc1cnc2n1CCN(C(=O)C1CCC(Nc3nccc(-n4ccc5c(OC(F)F)cccc54)n3)CC1)C2.
What is the InChIKey of [4-[[4-[4-(difluoromethoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone?
The InChIKey is LXPHTXNAKBRLBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29F2N7O2/c1-17-15-31-24-16-34(13-14-35(17)24)25(37)18-5-7-19(8-6-18)32-27-30-11-9-23(33-27)36-12-10-20-21(36)3-2-4-22(20)38-26(28)29/h2-4,9-12,15,18-19,26H,5-8,13-14,16H2,1H3,(H,30,32,33).
What are the key properties of [4-[[4-[4-(difluoromethoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone?
[4-[[4-[4-(difluoromethoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone has a molecular weight of 521.57 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[4-(difluoromethoxy)indol-1-yl]pyrimidin-2-yl]amino]cyclohexyl]-(3-methyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-7-yl)methanone is sourced from PubChem (CID 54754919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).