N-cyclopropyl-4-[6-(3,6-dihydro-2H-pyran-4-yl)-8-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide

C28H32N6O3 — CID 57383042

IUPACN-cyclopropyl-4-[6-(3,6-dihydro-2H-pyran-4-yl)-8-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC4CC(=O)N(C)C4)nc(C4=CCOCC4)cn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H32N6O3/c1-17-11-20(3-6-22(17)28(36)31-21-4-5-21)24-14-30-27-26(29-13-18-12-25(35)33(2)15-18)32-23(16-34(24)27)19-7-9-37-10-8-19/h3,6-7,11,14,16,18,21H,4-5,8-10,12-13,15H2,1-2H3,(H,29,32)(H,31,36)
InChIKeyXUDBXKRVKNSWMN-UHFFFAOYSA-N
MW500.60 g/mol
LogP3.29
Rot. Bonds7

About N-cyclopropyl-4-[6-(3,6-dihydro-2H-pyran-4-yl)-8-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide

N-cyclopropyl-4-[6-(3,6-dihydro-2H-pyran-4-yl)-8-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide (PubChem CID 57383042) has the molecular formula C28H32N6O3 and a molecular weight of 500.60 g/mol. Its IUPAC name is N-cyclopropyl-4-[6-(3,6-dihydro-2H-pyran-4-yl)-8-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-cyclopropyl-4-[6-(3,6-dihydro-2H-pyran-4-yl)-8-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide
PubChem CID57383042
Molecular FormulaC28H32N6O3
Molecular Weight500.60 g/mol
Exact Mass500.25
IUPAC NameN-cyclopropyl-4-[6-(3,6-dihydro-2H-pyran-4-yl)-8-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide
SMILESCc1cc(-c2cnc3c(NCC4CC(=O)N(C)C4)nc(C4=CCOCC4)cn23)ccc1C(=O)NC1CC1
InChIInChI=1S/C28H32N6O3/c1-17-11-20(3-6-22(17)28(36)31-21-4-5-21)24-14-30-27-26(29-13-18-12-25(35)33(2)15-18)32-23(16-34(24)27)19-7-9-37-10-8-19/h3,6-7,11,14,16,18,21H,4-5,8-10,12-13,15H2,1-2H3,(H,29,32)(H,31,36)
InChIKeyXUDBXKRVKNSWMN-UHFFFAOYSA-N
XLogP3.29
TPSA100.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.60
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-4-[6-(3,6-dihydro-2H-pyran-4-yl)-8-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide?
The IUPAC name of N-cyclopropyl-4-[6-(3,6-dihydro-2H-pyran-4-yl)-8-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide (CID 57383042) is N-cyclopropyl-4-[6-(3,6-dihydro-2H-pyran-4-yl)-8-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide.
What is the SMILES notation for N-cyclopropyl-4-[6-(3,6-dihydro-2H-pyran-4-yl)-8-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide?
The canonical SMILES for N-cyclopropyl-4-[6-(3,6-dihydro-2H-pyran-4-yl)-8-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCC4CC(=O)N(C)C4)nc(C4=CCOCC4)cn23)ccc1C(=O)NC1CC1.
What is the InChIKey of N-cyclopropyl-4-[6-(3,6-dihydro-2H-pyran-4-yl)-8-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide?
The InChIKey is XUDBXKRVKNSWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N6O3/c1-17-11-20(3-6-22(17)28(36)31-21-4-5-21)24-14-30-27-26(29-13-18-12-25(35)33(2)15-18)32-23(16-34(24)27)19-7-9-37-10-8-19/h3,6-7,11,14,16,18,21H,4-5,8-10,12-13,15H2,1-2H3,(H,29,32)(H,31,36).
What are the key properties of N-cyclopropyl-4-[6-(3,6-dihydro-2H-pyran-4-yl)-8-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide?
N-cyclopropyl-4-[6-(3,6-dihydro-2H-pyran-4-yl)-8-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide has a molecular weight of 500.60 g/mol, XLogP of 3.29, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-4-[6-(3,6-dihydro-2H-pyran-4-yl)-8-[(1-methyl-5-oxopyrrolidin-3-yl)methylamino]imidazo[1,2-a]pyrazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 57383042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).