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

C21H20N6O2 — CID 130268676

IUPAC(3S)-3-(hydroxymethyl)-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOc1ncccc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@](C)(CO)CN3)n1
InChIInChI=1S/C21H20N6O2/c1-21(12-28)11-25-18-14(10-22)8-13(9-15(18)21)16-5-7-24-20(26-16)27-17-4-3-6-23-19(17)29-2/h3-9,25,28H,11-12H2,1-2H3,(H,24,26,27)/t21-/m0/s1
InChIKeyPTVSCHCHSJTBBB-NRFANRHFSA-N
MW388.43 g/mol
LogP2.84
Rot. Bonds5

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

(3S)-3-(hydroxymethyl)-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (PubChem CID 130268676) has the molecular formula C21H20N6O2 and a molecular weight of 388.43 g/mol. Its IUPAC name is (3S)-3-(hydroxymethyl)-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.

Molecular Properties

Compound Name(3S)-3-(hydroxymethyl)-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
PubChem CID130268676
Molecular FormulaC21H20N6O2
Molecular Weight388.43 g/mol
Exact Mass388.16
IUPAC Name(3S)-3-(hydroxymethyl)-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile
SMILESCOc1ncccc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@](C)(CO)CN3)n1
InChIInChI=1S/C21H20N6O2/c1-21(12-28)11-25-18-14(10-22)8-13(9-15(18)21)16-5-7-24-20(26-16)27-17-4-3-6-23-19(17)29-2/h3-9,25,28H,11-12H2,1-2H3,(H,24,26,27)/t21-/m0/s1
InChIKeyPTVSCHCHSJTBBB-NRFANRHFSA-N
XLogP2.84
TPSA115.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(hydroxymethyl)-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The IUPAC name of (3S)-3-(hydroxymethyl)-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile (CID 130268676) is (3S)-3-(hydroxymethyl)-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile.
What is the SMILES notation for (3S)-3-(hydroxymethyl)-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The canonical SMILES for (3S)-3-(hydroxymethyl)-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is COc1ncccc1Nc1nccc(-c2cc(C#N)c3c(c2)[C@](C)(CO)CN3)n1.
What is the InChIKey of (3S)-3-(hydroxymethyl)-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
The InChIKey is PTVSCHCHSJTBBB-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N6O2/c1-21(12-28)11-25-18-14(10-22)8-13(9-15(18)21)16-5-7-24-20(26-16)27-17-4-3-6-23-19(17)29-2/h3-9,25,28H,11-12H2,1-2H3,(H,24,26,27)/t21-/m0/s1.
What are the key properties of (3S)-3-(hydroxymethyl)-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile?
(3S)-3-(hydroxymethyl)-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile has a molecular weight of 388.43 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(hydroxymethyl)-5-[2-[(2-methoxy-3-pyridinyl)amino]pyrimidin-4-yl]-3-methyl-1,2-dihydroindole-7-carbonitrile is sourced from PubChem (CID 130268676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).