3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile

C21H23N7O2 — CID 155254131

IUPAC3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@H]1C[C@@H](Nc2c(-c3cc(CO)ncn3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1
InChIInChI=1S/C21H23N7O2/c1-13-6-14(10-28(9-13)19(30)2-4-22)27-20-16-3-5-23-21(16)24-8-17(20)18-7-15(11-29)25-12-26-18/h3,5,7-8,12-14,29H,2,6,9-11H2,1H3,(H2,23,24,27)/t13-,14+/m0/s1
InChIKeyMLGKLVVAANPDPL-UONOGXRCSA-N
MW405.46 g/mol
LogP2.07
Rot. Bonds5

About 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile

3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (PubChem CID 155254131) has the molecular formula C21H23N7O2 and a molecular weight of 405.46 g/mol. Its IUPAC name is 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.

Molecular Properties

Compound Name3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
PubChem CID155254131
Molecular FormulaC21H23N7O2
Molecular Weight405.46 g/mol
Exact Mass405.19
IUPAC Name3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile
SMILESC[C@H]1C[C@@H](Nc2c(-c3cc(CO)ncn3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1
InChIInChI=1S/C21H23N7O2/c1-13-6-14(10-28(9-13)19(30)2-4-22)27-20-16-3-5-23-21(16)24-8-17(20)18-7-15(11-29)25-12-26-18/h3,5,7-8,12-14,29H,2,6,9-11H2,1H3,(H2,23,24,27)/t13-,14+/m0/s1
InChIKeyMLGKLVVAANPDPL-UONOGXRCSA-N
XLogP2.07
TPSA130.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The IUPAC name of 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile (CID 155254131) is 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile.
What is the SMILES notation for 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The canonical SMILES for 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is C[C@H]1C[C@@H](Nc2c(-c3cc(CO)ncn3)cnc3[nH]ccc23)CN(C(=O)CC#N)C1.
What is the InChIKey of 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
The InChIKey is MLGKLVVAANPDPL-UONOGXRCSA-N. The full InChI is InChI=1S/C21H23N7O2/c1-13-6-14(10-28(9-13)19(30)2-4-22)27-20-16-3-5-23-21(16)24-8-17(20)18-7-15(11-29)25-12-26-18/h3,5,7-8,12-14,29H,2,6,9-11H2,1H3,(H2,23,24,27)/t13-,14+/m0/s1.
What are the key properties of 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile?
3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile has a molecular weight of 405.46 g/mol, XLogP of 2.07, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-3-[[5-[6-(hydroxymethyl)pyrimidin-4-yl]-1H-pyrrolo[2,3-b]pyridin-4-yl]amino]-5-methylpiperidin-1-yl]-3-oxopropanenitrile is sourced from PubChem (CID 155254131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).