2-[3-(3-ethyl-5-methoxyphenyl)-4-[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile

C26H27N7O2 — CID 66868286

IUPAC2-[3-(3-ethyl-5-methoxyphenyl)-4-[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESCCc1cc(OC)cc(-c2nn(CC#N)cc2-c2cc(NC[C@H](C)O)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C26H27N7O2/c1-4-18-10-20(12-21(11-18)35-3)25-22(16-33(32-25)9-7-27)23-13-24(29-14-17(2)34)31-26(30-23)19-6-5-8-28-15-19/h5-6,8,10-13,15-17,34H,4,9,14H2,1-3H3,(H,29,30,31)/t17-/m0/s1
InChIKeyPNXHNRDCJTWQAH-KRWDZBQOSA-N
MW469.55 g/mol
LogP3.96
Rot. Bonds9

About 2-[3-(3-ethyl-5-methoxyphenyl)-4-[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile

2-[3-(3-ethyl-5-methoxyphenyl)-4-[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile (PubChem CID 66868286) has the molecular formula C26H27N7O2 and a molecular weight of 469.55 g/mol. Its IUPAC name is 2-[3-(3-ethyl-5-methoxyphenyl)-4-[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-(3-ethyl-5-methoxyphenyl)-4-[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
PubChem CID66868286
Molecular FormulaC26H27N7O2
Molecular Weight469.55 g/mol
Exact Mass469.22
IUPAC Name2-[3-(3-ethyl-5-methoxyphenyl)-4-[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile
SMILESCCc1cc(OC)cc(-c2nn(CC#N)cc2-c2cc(NC[C@H](C)O)nc(-c3cccnc3)n2)c1
InChIInChI=1S/C26H27N7O2/c1-4-18-10-20(12-21(11-18)35-3)25-22(16-33(32-25)9-7-27)23-13-24(29-14-17(2)34)31-26(30-23)19-6-5-8-28-15-19/h5-6,8,10-13,15-17,34H,4,9,14H2,1-3H3,(H,29,30,31)/t17-/m0/s1
InChIKeyPNXHNRDCJTWQAH-KRWDZBQOSA-N
XLogP3.96
TPSA121.77 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-ethyl-5-methoxyphenyl)-4-[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The IUPAC name of 2-[3-(3-ethyl-5-methoxyphenyl)-4-[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile (CID 66868286) is 2-[3-(3-ethyl-5-methoxyphenyl)-4-[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile.
What is the SMILES notation for 2-[3-(3-ethyl-5-methoxyphenyl)-4-[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The canonical SMILES for 2-[3-(3-ethyl-5-methoxyphenyl)-4-[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile is CCc1cc(OC)cc(-c2nn(CC#N)cc2-c2cc(NC[C@H](C)O)nc(-c3cccnc3)n2)c1.
What is the InChIKey of 2-[3-(3-ethyl-5-methoxyphenyl)-4-[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
The InChIKey is PNXHNRDCJTWQAH-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27N7O2/c1-4-18-10-20(12-21(11-18)35-3)25-22(16-33(32-25)9-7-27)23-13-24(29-14-17(2)34)31-26(30-23)19-6-5-8-28-15-19/h5-6,8,10-13,15-17,34H,4,9,14H2,1-3H3,(H,29,30,31)/t17-/m0/s1.
What are the key properties of 2-[3-(3-ethyl-5-methoxyphenyl)-4-[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile?
2-[3-(3-ethyl-5-methoxyphenyl)-4-[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile has a molecular weight of 469.55 g/mol, XLogP of 3.96, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-ethyl-5-methoxyphenyl)-4-[6-[[(2S)-2-hydroxypropyl]amino]-2-pyridin-3-ylpyrimidin-4-yl]pyrazol-1-yl]acetonitrile is sourced from PubChem (CID 66868286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).