(2R)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]pent-4-yne-1,2-diamine

C22H21N5O — CID 87717706

IUPAC(2R)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]pent-4-yne-1,2-diamine
SMILESC#CC[C@@H](N)CNc1cnc(-c2ccoc2)c(-c2ccc3n[nH]c(C)c3c2)c1
InChIInChI=1S/C22H21N5O/c1-3-4-17(23)11-24-18-10-20(22(25-12-18)16-7-8-28-13-16)15-5-6-21-19(9-15)14(2)26-27-21/h1,5-10,12-13,17,24H,4,11,23H2,2H3,(H,26,27)/t17-/m1/s1
InChIKeyFEVYZCZGRQCDBP-QGZVFWFLSA-N
MW371.44 g/mol
LogP3.96
Rot. Bonds6

About (2R)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]pent-4-yne-1,2-diamine

(2R)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]pent-4-yne-1,2-diamine (PubChem CID 87717706) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is (2R)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]pent-4-yne-1,2-diamine.

Molecular Properties

Compound Name(2R)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]pent-4-yne-1,2-diamine
PubChem CID87717706
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name(2R)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]pent-4-yne-1,2-diamine
SMILESC#CC[C@@H](N)CNc1cnc(-c2ccoc2)c(-c2ccc3n[nH]c(C)c3c2)c1
InChIInChI=1S/C22H21N5O/c1-3-4-17(23)11-24-18-10-20(22(25-12-18)16-7-8-28-13-16)15-5-6-21-19(9-15)14(2)26-27-21/h1,5-10,12-13,17,24H,4,11,23H2,2H3,(H,26,27)/t17-/m1/s1
InChIKeyFEVYZCZGRQCDBP-QGZVFWFLSA-N
XLogP3.96
TPSA92.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]pent-4-yne-1,2-diamine?
The IUPAC name of (2R)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]pent-4-yne-1,2-diamine (CID 87717706) is (2R)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]pent-4-yne-1,2-diamine.
What is the SMILES notation for (2R)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]pent-4-yne-1,2-diamine?
The canonical SMILES for (2R)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]pent-4-yne-1,2-diamine is C#CC[C@@H](N)CNc1cnc(-c2ccoc2)c(-c2ccc3n[nH]c(C)c3c2)c1.
What is the InChIKey of (2R)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]pent-4-yne-1,2-diamine?
The InChIKey is FEVYZCZGRQCDBP-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H21N5O/c1-3-4-17(23)11-24-18-10-20(22(25-12-18)16-7-8-28-13-16)15-5-6-21-19(9-15)14(2)26-27-21/h1,5-10,12-13,17,24H,4,11,23H2,2H3,(H,26,27)/t17-/m1/s1.
What are the key properties of (2R)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]pent-4-yne-1,2-diamine?
(2R)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]pent-4-yne-1,2-diamine has a molecular weight of 371.44 g/mol, XLogP of 3.96, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-N-[6-(furan-3-yl)-5-(3-methyl-2H-indazol-5-yl)-3-pyridinyl]pent-4-yne-1,2-diamine is sourced from PubChem (CID 87717706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).