(3S)-N-(diamino-hydroxy-oxo-λ6-sulfanyl)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine

C16H21F2N9O2S — CID 139343966

IUPAC(3S)-N-(diamino-hydroxy-oxo-λ6-sulfanyl)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine
SMILESNS(N)(=O)(O)N[C@H]1CCCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1
InChIInChI=1S/C16H21F2N9O2S/c17-15(18)11-9-27-12(6-23-14(27)7-22-11)16-21-4-3-13(24-16)26-5-1-2-10(8-26)25-30(19,20,28)29/h3-4,6-7,9-10,15H,1-2,5,8H2,(H6,19,20,25,28,29)/t10-/m0/s1
InChIKeyIUAKDOWRLJZEQE-JTQLQIEISA-N
MW441.47 g/mol
LogP0.64
Rot. Bonds5

About (3S)-N-(diamino-hydroxy-oxo-λ6-sulfanyl)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine

(3S)-N-(diamino-hydroxy-oxo-λ6-sulfanyl)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine (PubChem CID 139343966) has the molecular formula C16H21F2N9O2S and a molecular weight of 441.47 g/mol. Its IUPAC name is (3S)-N-(diamino-hydroxy-oxo-λ6-sulfanyl)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine.

Molecular Properties

Compound Name(3S)-N-(diamino-hydroxy-oxo-λ6-sulfanyl)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine
PubChem CID139343966
Molecular FormulaC16H21F2N9O2S
Molecular Weight441.47 g/mol
Exact Mass441.15
IUPAC Name(3S)-N-(diamino-hydroxy-oxo-λ6-sulfanyl)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine
SMILESNS(N)(=O)(O)N[C@H]1CCCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1
InChIInChI=1S/C16H21F2N9O2S/c17-15(18)11-9-27-12(6-23-14(27)7-22-11)16-21-4-3-13(24-16)26-5-1-2-10(8-26)25-30(19,20,28)29/h3-4,6-7,9-10,15H,1-2,5,8H2,(H6,19,20,25,28,29)/t10-/m0/s1
InChIKeyIUAKDOWRLJZEQE-JTQLQIEISA-N
XLogP0.64
TPSA160.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (3S)-N-(diamino-hydroxy-oxo-λ6-sulfanyl)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine with MolForge

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Related Compounds

6-(difluoromethyl)-3-[4-[3-(sulfamoylamino)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine
CID 167201942
(3S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine
CID 139343435
(3S)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 139358253
1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidine-3-carboxamide
CID 139357749
6-(difluoromethyl)-3-(4-piperidin-1-ylpyrimidin-2-yl)imidazo[1,2-a]pyrazine;thiohydroxylamine
CID 153331154
6-(difluoromethyl)-3-[4-(3-methylazepan-1-yl)pyrimidin-2-yl]imidazo[1,2-a]pyrazine
CID 153331406
N-[1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-yl]methanesulfonamide
CID 139358686
1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]azepan-4-amine;2,2,2-trifluoroacetic acid
CID 139343986
2-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-3,4,7,8,9,9a-hexahydro-1H-pyrido[1,2-a]pyrazin-6-one
CID 139357990
6-(difluoromethyl)-3-[4-[3-(5-methyl-1H-pyrazol-3-yl)piperidin-1-yl]pyrimidin-2-yl]imidazo[1,2-a]pyrazine
CID 139357711
7-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]-5,6,8,8a-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyrazin-3-one
CID 139357998
3-[4-(3-sulfanylpiperidin-1-yl)pyrimidin-2-yl]imidazo[1,2-a]pyrazine-6-carboxamide
CID 139358030

Frequently Asked Questions

What is the IUPAC name of (3S)-N-(diamino-hydroxy-oxo-λ6-sulfanyl)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine?
The IUPAC name of (3S)-N-(diamino-hydroxy-oxo-λ6-sulfanyl)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine (CID 139343966) is (3S)-N-(diamino-hydroxy-oxo-λ6-sulfanyl)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine.
What is the SMILES notation for (3S)-N-(diamino-hydroxy-oxo-λ6-sulfanyl)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine?
The canonical SMILES for (3S)-N-(diamino-hydroxy-oxo-λ6-sulfanyl)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine is NS(N)(=O)(O)N[C@H]1CCCN(c2ccnc(-c3cnc4cnc(C(F)F)cn34)n2)C1.
What is the InChIKey of (3S)-N-(diamino-hydroxy-oxo-λ6-sulfanyl)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine?
The InChIKey is IUAKDOWRLJZEQE-JTQLQIEISA-N. The full InChI is InChI=1S/C16H21F2N9O2S/c17-15(18)11-9-27-12(6-23-14(27)7-22-11)16-21-4-3-13(24-16)26-5-1-2-10(8-26)25-30(19,20,28)29/h3-4,6-7,9-10,15H,1-2,5,8H2,(H6,19,20,25,28,29)/t10-/m0/s1.
What are the key properties of (3S)-N-(diamino-hydroxy-oxo-λ6-sulfanyl)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine?
(3S)-N-(diamino-hydroxy-oxo-λ6-sulfanyl)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine has a molecular weight of 441.47 g/mol, XLogP of 0.64, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-(diamino-hydroxy-oxo-λ6-sulfanyl)-1-[2-[6-(difluoromethyl)imidazo[1,2-a]pyrazin-3-yl]pyrimidin-4-yl]piperidin-3-amine is sourced from PubChem (CID 139343966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).