2-methyl-2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]sulfanyl]propan-1-amine

C21H25N5S — CID 66678814

IUPAC2-methyl-2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]sulfanyl]propan-1-amine
SMILESCc1cccc(-c2nn3c(c2-c2ccnc(SC(C)(C)CN)c2)CCC3)n1
InChIInChI=1S/C21H25N5S/c1-14-6-4-7-16(24-14)20-19(17-8-5-11-26(17)25-20)15-9-10-23-18(12-15)27-21(2,3)13-22/h4,6-7,9-10,12H,5,8,11,13,22H2,1-3H3
InChIKeyKHXHAHCANFHNKT-UHFFFAOYSA-N
MW379.53 g/mol
LogP4.09
Rot. Bonds5

About 2-methyl-2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]sulfanyl]propan-1-amine

2-methyl-2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]sulfanyl]propan-1-amine (PubChem CID 66678814) has the molecular formula C21H25N5S and a molecular weight of 379.53 g/mol. Its IUPAC name is 2-methyl-2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]sulfanyl]propan-1-amine.

Molecular Properties

Compound Name2-methyl-2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]sulfanyl]propan-1-amine
PubChem CID66678814
Molecular FormulaC21H25N5S
Molecular Weight379.53 g/mol
Exact Mass379.18
IUPAC Name2-methyl-2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]sulfanyl]propan-1-amine
SMILESCc1cccc(-c2nn3c(c2-c2ccnc(SC(C)(C)CN)c2)CCC3)n1
InChIInChI=1S/C21H25N5S/c1-14-6-4-7-16(24-14)20-19(17-8-5-11-26(17)25-20)15-9-10-23-18(12-15)27-21(2,3)13-22/h4,6-7,9-10,12H,5,8,11,13,22H2,1-3H3
InChIKeyKHXHAHCANFHNKT-UHFFFAOYSA-N
XLogP4.09
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-methyl-2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]sulfanyl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]sulfanyl]propan-1-amine?
The IUPAC name of 2-methyl-2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]sulfanyl]propan-1-amine (CID 66678814) is 2-methyl-2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]sulfanyl]propan-1-amine.
What is the SMILES notation for 2-methyl-2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]sulfanyl]propan-1-amine?
The canonical SMILES for 2-methyl-2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]sulfanyl]propan-1-amine is Cc1cccc(-c2nn3c(c2-c2ccnc(SC(C)(C)CN)c2)CCC3)n1.
What is the InChIKey of 2-methyl-2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]sulfanyl]propan-1-amine?
The InChIKey is KHXHAHCANFHNKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5S/c1-14-6-4-7-16(24-14)20-19(17-8-5-11-26(17)25-20)15-9-10-23-18(12-15)27-21(2,3)13-22/h4,6-7,9-10,12H,5,8,11,13,22H2,1-3H3.
What are the key properties of 2-methyl-2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]sulfanyl]propan-1-amine?
2-methyl-2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]sulfanyl]propan-1-amine has a molecular weight of 379.53 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[[4-[2-(6-methyl-2-pyridinyl)-5,6-dihydro-4H-pyrrolo[1,2-b]pyrazol-3-yl]-2-pyridinyl]sulfanyl]propan-1-amine is sourced from PubChem (CID 66678814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).