2-N-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine

C21H21ClN8O — CID 42645265

IUPAC2-N-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine
SMILESCN(c1ccnc(Nc2cc(Cl)nc(N3CCOCC3)c2)n1)c1cccc2[nH]ncc12
InChIInChI=1S/C21H21ClN8O/c1-29(17-4-2-3-16-15(17)13-24-28-16)19-5-6-23-21(27-19)25-14-11-18(22)26-20(12-14)30-7-9-31-10-8-30/h2-6,11-13H,7-10H2,1H3,(H,24,28)(H,23,25,26,27)
InChIKeyOHJGJZXMAHXPHG-UHFFFAOYSA-N
MW436.91 g/mol
LogP3.75
Rot. Bonds5

About 2-N-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine

2-N-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 42645265) has the molecular formula C21H21ClN8O and a molecular weight of 436.91 g/mol. Its IUPAC name is 2-N-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID42645265
Molecular FormulaC21H21ClN8O
Molecular Weight436.91 g/mol
Exact Mass436.15
IUPAC Name2-N-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine
SMILESCN(c1ccnc(Nc2cc(Cl)nc(N3CCOCC3)c2)n1)c1cccc2[nH]ncc12
InChIInChI=1S/C21H21ClN8O/c1-29(17-4-2-3-16-15(17)13-24-28-16)19-5-6-23-21(27-19)25-14-11-18(22)26-20(12-14)30-7-9-31-10-8-30/h2-6,11-13H,7-10H2,1H3,(H,24,28)(H,23,25,26,27)
InChIKeyOHJGJZXMAHXPHG-UHFFFAOYSA-N
XLogP3.75
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.91
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine (CID 42645265) is 2-N-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine is CN(c1ccnc(Nc2cc(Cl)nc(N3CCOCC3)c2)n1)c1cccc2[nH]ncc12.
What is the InChIKey of 2-N-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is OHJGJZXMAHXPHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN8O/c1-29(17-4-2-3-16-15(17)13-24-28-16)19-5-6-23-21(27-19)25-14-11-18(22)26-20(12-14)30-7-9-31-10-8-30/h2-6,11-13H,7-10H2,1H3,(H,24,28)(H,23,25,26,27).
What are the key properties of 2-N-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine?
2-N-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 436.91 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-chloro-6-morpholin-4-yl-4-pyridinyl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 42645265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).