(3R)-3-(hydroxymethyl)-5-[4-[(2-methoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

C20H19N7O2 — CID 130269168

IUPAC(3R)-3-(hydroxymethyl)-5-[4-[(2-methoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOc1ncccc1Nc1ncnc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C20H19N7O2/c1-20(10-28)9-23-16-13(8-21)6-12(7-14(16)20)17-24-11-25-19(27-17)26-15-4-3-5-22-18(15)29-2/h3-7,11,23,28H,9-10H2,1-2H3,(H,24,25,26,27)/t20-/m1/s1
InChIKeyLXZPBFZMPNJTOL-HXUWFJFHSA-N
MW389.42 g/mol
LogP2.23
Rot. Bonds5

About (3R)-3-(hydroxymethyl)-5-[4-[(2-methoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile

(3R)-3-(hydroxymethyl)-5-[4-[(2-methoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130269168) has the molecular formula C20H19N7O2 and a molecular weight of 389.42 g/mol. Its IUPAC name is (3R)-3-(hydroxymethyl)-5-[4-[(2-methoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3R)-3-(hydroxymethyl)-5-[4-[(2-methoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130269168
Molecular FormulaC20H19N7O2
Molecular Weight389.42 g/mol
Exact Mass389.16
IUPAC Name(3R)-3-(hydroxymethyl)-5-[4-[(2-methoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOc1ncccc1Nc1ncnc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1
InChIInChI=1S/C20H19N7O2/c1-20(10-28)9-23-16-13(8-21)6-12(7-14(16)20)17-24-11-25-19(27-17)26-15-4-3-5-22-18(15)29-2/h3-7,11,23,28H,9-10H2,1-2H3,(H,24,25,26,27)/t20-/m1/s1
InChIKeyLXZPBFZMPNJTOL-HXUWFJFHSA-N
XLogP2.23
TPSA128.87 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.42
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (3R)-3-(hydroxymethyl)-5-[4-[(2-methoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3R)-3-(hydroxymethyl)-5-[4-[(2-methoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130269168) is (3R)-3-(hydroxymethyl)-5-[4-[(2-methoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3R)-3-(hydroxymethyl)-5-[4-[(2-methoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3R)-3-(hydroxymethyl)-5-[4-[(2-methoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is COc1ncccc1Nc1ncnc(-c2cc(C#N)c3c(c2)[C@@](C)(CO)CN3)n1.
What is the InChIKey of (3R)-3-(hydroxymethyl)-5-[4-[(2-methoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is LXZPBFZMPNJTOL-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H19N7O2/c1-20(10-28)9-23-16-13(8-21)6-12(7-14(16)20)17-24-11-25-19(27-17)26-15-4-3-5-22-18(15)29-2/h3-7,11,23,28H,9-10H2,1-2H3,(H,24,25,26,27)/t20-/m1/s1.
What are the key properties of (3R)-3-(hydroxymethyl)-5-[4-[(2-methoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3R)-3-(hydroxymethyl)-5-[4-[(2-methoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 389.42 g/mol, XLogP of 2.23, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(hydroxymethyl)-5-[4-[(2-methoxy-3-pyridinyl)amino]-1,3,5-triazin-2-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130269168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).