2-(1-morpholin-4-ylpropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

C20H20F3N7O — CID 90146544

IUPAC2-(1-morpholin-4-ylpropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(CN1CCOCC1)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1
InChIInChI=1S/C20H20F3N7O/c1-12(11-30-2-4-31-5-3-30)28-19-27-8-13(7-24)17(29-19)16-10-26-18-15(16)6-14(9-25-18)20(21,22)23/h6,8-10,12H,2-5,11H2,1H3,(H,25,26)(H,27,28,29)
InChIKeyBBJNYNFCIRJFRS-UHFFFAOYSA-N
MW431.42 g/mol
LogP3.04
Rot. Bonds5

About 2-(1-morpholin-4-ylpropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile

2-(1-morpholin-4-ylpropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (PubChem CID 90146544) has the molecular formula C20H20F3N7O and a molecular weight of 431.42 g/mol. Its IUPAC name is 2-(1-morpholin-4-ylpropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(1-morpholin-4-ylpropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
PubChem CID90146544
Molecular FormulaC20H20F3N7O
Molecular Weight431.42 g/mol
Exact Mass431.17
IUPAC Name2-(1-morpholin-4-ylpropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile
SMILESCC(CN1CCOCC1)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1
InChIInChI=1S/C20H20F3N7O/c1-12(11-30-2-4-31-5-3-30)28-19-27-8-13(7-24)17(29-19)16-10-26-18-15(16)6-14(9-25-18)20(21,22)23/h6,8-10,12H,2-5,11H2,1H3,(H,25,26)(H,27,28,29)
InChIKeyBBJNYNFCIRJFRS-UHFFFAOYSA-N
XLogP3.04
TPSA102.75 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.42
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(1-morpholin-4-ylpropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The IUPAC name of 2-(1-morpholin-4-ylpropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile (CID 90146544) is 2-(1-morpholin-4-ylpropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(1-morpholin-4-ylpropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(1-morpholin-4-ylpropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is CC(CN1CCOCC1)Nc1ncc(C#N)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1.
What is the InChIKey of 2-(1-morpholin-4-ylpropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
The InChIKey is BBJNYNFCIRJFRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3N7O/c1-12(11-30-2-4-31-5-3-30)28-19-27-8-13(7-24)17(29-19)16-10-26-18-15(16)6-14(9-25-18)20(21,22)23/h6,8-10,12H,2-5,11H2,1H3,(H,25,26)(H,27,28,29).
What are the key properties of 2-(1-morpholin-4-ylpropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile?
2-(1-morpholin-4-ylpropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile has a molecular weight of 431.42 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-morpholin-4-ylpropan-2-ylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90146544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).