N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidin-2-amine

C26H24N6O — CID 23646967

IUPACN-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidin-2-amine
SMILESN[C@H](COc1cncc(-c2ccc(Nc3ncccn3)cc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H24N6O/c27-21(12-20-15-31-25-5-2-1-4-24(20)25)17-33-23-13-19(14-28-16-23)18-6-8-22(9-7-18)32-26-29-10-3-11-30-26/h1-11,13-16,21,31H,12,17,27H2,(H,29,30,32)/t21-/m0/s1
InChIKeyQJSPYIXFWLURHN-NRFANRHFSA-N
MW436.52 g/mol
LogP4.71
Rot. Bonds8

About N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidin-2-amine

N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidin-2-amine (PubChem CID 23646967) has the molecular formula C26H24N6O and a molecular weight of 436.52 g/mol. Its IUPAC name is N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidin-2-amine
PubChem CID23646967
Molecular FormulaC26H24N6O
Molecular Weight436.52 g/mol
Exact Mass436.20
IUPAC NameN-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidin-2-amine
SMILESN[C@H](COc1cncc(-c2ccc(Nc3ncccn3)cc2)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C26H24N6O/c27-21(12-20-15-31-25-5-2-1-4-24(20)25)17-33-23-13-19(14-28-16-23)18-6-8-22(9-7-18)32-26-29-10-3-11-30-26/h1-11,13-16,21,31H,12,17,27H2,(H,29,30,32)/t21-/m0/s1
InChIKeyQJSPYIXFWLURHN-NRFANRHFSA-N
XLogP4.71
TPSA101.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.52
LogP ≤ 54.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidin-2-amine?
The IUPAC name of N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidin-2-amine (CID 23646967) is N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidin-2-amine.
What is the SMILES notation for N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidin-2-amine?
The canonical SMILES for N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidin-2-amine is N[C@H](COc1cncc(-c2ccc(Nc3ncccn3)cc2)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidin-2-amine?
The InChIKey is QJSPYIXFWLURHN-NRFANRHFSA-N. The full InChI is InChI=1S/C26H24N6O/c27-21(12-20-15-31-25-5-2-1-4-24(20)25)17-33-23-13-19(14-28-16-23)18-6-8-22(9-7-18)32-26-29-10-3-11-30-26/h1-11,13-16,21,31H,12,17,27H2,(H,29,30,32)/t21-/m0/s1.
What are the key properties of N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidin-2-amine?
N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidin-2-amine has a molecular weight of 436.52 g/mol, XLogP of 4.71, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[(2S)-2-amino-3-(1H-indol-3-yl)propoxy]-3-pyridinyl]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 23646967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).