3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile

C19H21N7 — CID 145444352

IUPAC3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESCCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(C#N)ccc12
InChIInChI=1S/C19H21N7/c1-2-12-9-23-19(25-14-4-3-7-21-10-14)26-17(12)16-11-22-18-15(16)6-5-13(8-20)24-18/h5-6,9,11,14,21H,2-4,7,10H2,1H3,(H,22,24)(H,23,25,26)/t14-/m0/s1
InChIKeyIPIWQVGRFNIMQX-AWEZNQCLSA-N
MW347.43 g/mol
LogP2.62
Rot. Bonds4

About 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile

3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile (PubChem CID 145444352) has the molecular formula C19H21N7 and a molecular weight of 347.43 g/mol. Its IUPAC name is 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile.

Molecular Properties

Compound Name3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
PubChem CID145444352
Molecular FormulaC19H21N7
Molecular Weight347.43 g/mol
Exact Mass347.19
IUPAC Name3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile
SMILESCCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(C#N)ccc12
InChIInChI=1S/C19H21N7/c1-2-12-9-23-19(25-14-4-3-7-21-10-14)26-17(12)16-11-22-18-15(16)6-5-13(8-20)24-18/h5-6,9,11,14,21H,2-4,7,10H2,1H3,(H,22,24)(H,23,25,26)/t14-/m0/s1
InChIKeyIPIWQVGRFNIMQX-AWEZNQCLSA-N
XLogP2.62
TPSA102.31 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.43
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
The IUPAC name of 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile (CID 145444352) is 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile.
What is the SMILES notation for 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
The canonical SMILES for 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile is CCc1cnc(N[C@H]2CCCNC2)nc1-c1c[nH]c2nc(C#N)ccc12.
What is the InChIKey of 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
The InChIKey is IPIWQVGRFNIMQX-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H21N7/c1-2-12-9-23-19(25-14-4-3-7-21-10-14)26-17(12)16-11-22-18-15(16)6-5-13(8-20)24-18/h5-6,9,11,14,21H,2-4,7,10H2,1H3,(H,22,24)(H,23,25,26)/t14-/m0/s1.
What are the key properties of 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile?
3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile has a molecular weight of 347.43 g/mol, XLogP of 2.62, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-ethyl-2-[[(3S)-piperidin-3-yl]amino]pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carbonitrile is sourced from PubChem (CID 145444352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).