[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(methylamino)methanol

C19H17ClN6O — CID 123249748

IUPAC[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(methylamino)methanol
SMILESCNC(O)c1cc2cc(Nc3nccc(-c4ccccn4)n3)cc(Cl)c2[nH]1
InChIInChI=1S/C19H17ClN6O/c1-21-18(27)16-9-11-8-12(10-13(20)17(11)25-16)24-19-23-7-5-15(26-19)14-4-2-3-6-22-14/h2-10,18,21,25,27H,1H3,(H,23,24,26)
InChIKeyPWJFMBAMVYJTJZ-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.63
Rot. Bonds5

About [7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(methylamino)methanol

[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(methylamino)methanol (PubChem CID 123249748) has the molecular formula C19H17ClN6O and a molecular weight of 380.84 g/mol. Its IUPAC name is [7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(methylamino)methanol.

Molecular Properties

Compound Name[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(methylamino)methanol
PubChem CID123249748
Molecular FormulaC19H17ClN6O
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC Name[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(methylamino)methanol
SMILESCNC(O)c1cc2cc(Nc3nccc(-c4ccccn4)n3)cc(Cl)c2[nH]1
InChIInChI=1S/C19H17ClN6O/c1-21-18(27)16-9-11-8-12(10-13(20)17(11)25-16)24-19-23-7-5-15(26-19)14-4-2-3-6-22-14/h2-10,18,21,25,27H,1H3,(H,23,24,26)
InChIKeyPWJFMBAMVYJTJZ-UHFFFAOYSA-N
XLogP3.63
TPSA98.75 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(methylamino)methanol?
The IUPAC name of [7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(methylamino)methanol (CID 123249748) is [7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(methylamino)methanol.
What is the SMILES notation for [7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(methylamino)methanol?
The canonical SMILES for [7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(methylamino)methanol is CNC(O)c1cc2cc(Nc3nccc(-c4ccccn4)n3)cc(Cl)c2[nH]1.
What is the InChIKey of [7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(methylamino)methanol?
The InChIKey is PWJFMBAMVYJTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O/c1-21-18(27)16-9-11-8-12(10-13(20)17(11)25-16)24-19-23-7-5-15(26-19)14-4-2-3-6-22-14/h2-10,18,21,25,27H,1H3,(H,23,24,26).
What are the key properties of [7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(methylamino)methanol?
[7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(methylamino)methanol has a molecular weight of 380.84 g/mol, XLogP of 3.63, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-chloro-5-[(4-pyridin-2-ylpyrimidin-2-yl)amino]-1H-indol-2-yl]-(methylamino)methanol is sourced from PubChem (CID 123249748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).