(2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide

C22H26N10 — CID 59689780

IUPAC(2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
SMILESCC(C)[C@@H]1CN(c2cc(N)nc(N)n2)CCN1/C(=N/c1cccc2ncccc12)NC#N
InChIInChI=1S/C22H26N10/c1-14(2)18-12-31(20-11-19(24)29-21(25)30-20)9-10-32(18)22(27-13-23)28-17-7-3-6-16-15(17)5-4-8-26-16/h3-8,11,14,18H,9-10,12H2,1-2H3,(H,27,28)(H4,24,25,29,30)/t18-/m0/s1
InChIKeyGWRGLOFIGOXCNC-SFHVURJKSA-N
MW430.52 g/mol
LogP2.09
Rot. Bonds3

About (2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide

(2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide (PubChem CID 59689780) has the molecular formula C22H26N10 and a molecular weight of 430.52 g/mol. Its IUPAC name is (2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide.

Molecular Properties

Compound Name(2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
PubChem CID59689780
Molecular FormulaC22H26N10
Molecular Weight430.52 g/mol
Exact Mass430.23
IUPAC Name(2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide
SMILESCC(C)[C@@H]1CN(c2cc(N)nc(N)n2)CCN1/C(=N/c1cccc2ncccc12)NC#N
InChIInChI=1S/C22H26N10/c1-14(2)18-12-31(20-11-19(24)29-21(25)30-20)9-10-32(18)22(27-13-23)28-17-7-3-6-16-15(17)5-4-8-26-16/h3-8,11,14,18H,9-10,12H2,1-2H3,(H,27,28)(H4,24,25,29,30)/t18-/m0/s1
InChIKeyGWRGLOFIGOXCNC-SFHVURJKSA-N
XLogP2.09
TPSA145.37 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.52
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
The IUPAC name of (2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide (CID 59689780) is (2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide.
What is the SMILES notation for (2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
The canonical SMILES for (2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide is CC(C)[C@@H]1CN(c2cc(N)nc(N)n2)CCN1/C(=N/c1cccc2ncccc12)NC#N.
What is the InChIKey of (2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
The InChIKey is GWRGLOFIGOXCNC-SFHVURJKSA-N. The full InChI is InChI=1S/C22H26N10/c1-14(2)18-12-31(20-11-19(24)29-21(25)30-20)9-10-32(18)22(27-13-23)28-17-7-3-6-16-15(17)5-4-8-26-16/h3-8,11,14,18H,9-10,12H2,1-2H3,(H,27,28)(H4,24,25,29,30)/t18-/m0/s1.
What are the key properties of (2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide?
(2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide has a molecular weight of 430.52 g/mol, XLogP of 2.09, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyano-4-(2,6-diaminopyrimidin-4-yl)-2-propan-2-yl-N'-quinolin-5-ylpiperazine-1-carboximidamide is sourced from PubChem (CID 59689780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).