N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine

C21H29N9O3S — CID 70695333

IUPACN-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESCNc1ncc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)cn1
InChIInChI=1S/C21H29N9O3S/c1-22-21-23-11-16(12-24-21)18-15-29-14-17(13-27-3-5-30(6-4-27)34(2,31)32)25-19(29)20(26-18)28-7-9-33-10-8-28/h11-12,14-15H,3-10,13H2,1-2H3,(H,22,23,24)
InChIKeyVUSGWBMMDGXOMA-UHFFFAOYSA-N
MW487.59 g/mol
LogP0.14
Rot. Bonds6

About N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine

N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine (PubChem CID 70695333) has the molecular formula C21H29N9O3S and a molecular weight of 487.59 g/mol. Its IUPAC name is N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
PubChem CID70695333
Molecular FormulaC21H29N9O3S
Molecular Weight487.59 g/mol
Exact Mass487.21
IUPAC NameN-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine
SMILESCNc1ncc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)cn1
InChIInChI=1S/C21H29N9O3S/c1-22-21-23-11-16(12-24-21)18-15-29-14-17(13-27-3-5-30(6-4-27)34(2,31)32)25-19(29)20(26-18)28-7-9-33-10-8-28/h11-12,14-15H,3-10,13H2,1-2H3,(H,22,23,24)
InChIKeyVUSGWBMMDGXOMA-UHFFFAOYSA-N
XLogP0.14
TPSA121.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.59
LogP ≤ 50.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The IUPAC name of N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine (CID 70695333) is N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine.
What is the SMILES notation for N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The canonical SMILES for N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine is CNc1ncc(-c2cn3cc(CN4CCN(S(C)(=O)=O)CC4)nc3c(N3CCOCC3)n2)cn1.
What is the InChIKey of N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
The InChIKey is VUSGWBMMDGXOMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N9O3S/c1-22-21-23-11-16(12-24-21)18-15-29-14-17(13-27-3-5-30(6-4-27)34(2,31)32)25-19(29)20(26-18)28-7-9-33-10-8-28/h11-12,14-15H,3-10,13H2,1-2H3,(H,22,23,24).
What are the key properties of N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine?
N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine has a molecular weight of 487.59 g/mol, XLogP of 0.14, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-5-[2-[(4-methylsulfonylpiperazin-1-yl)methyl]-8-morpholin-4-ylimidazo[1,2-a]pyrazin-6-yl]pyrimidin-2-amine is sourced from PubChem (CID 70695333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).