5-[5-[1-amino-4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]butyl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylpyridine-3-carbonitrile

C28H34N6O3 — CID 155216190

IUPAC5-[5-[1-amino-4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]butyl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylpyridine-3-carbonitrile
SMILESCc1ncc(C(N)CCC(O)c2ccnc(C(C)(C)O)c2)cc1-c1cnc(N2CCOCC2)c(C#N)c1
InChIInChI=1S/C28H34N6O3/c1-18-23(21-12-20(15-29)27(33-16-21)34-8-10-37-11-9-34)13-22(17-32-18)24(30)4-5-25(35)19-6-7-31-26(14-19)28(2,3)36/h6-7,12-14,16-17,24-25,35-36H,4-5,8-11,30H2,1-3H3
InChIKeyKYCOLOVPZZSEFX-UHFFFAOYSA-N
MW502.62 g/mol
LogP3.30
Rot. Bonds8

About 5-[5-[1-amino-4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]butyl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylpyridine-3-carbonitrile

5-[5-[1-amino-4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]butyl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylpyridine-3-carbonitrile (PubChem CID 155216190) has the molecular formula C28H34N6O3 and a molecular weight of 502.62 g/mol. Its IUPAC name is 5-[5-[1-amino-4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]butyl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name5-[5-[1-amino-4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]butyl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylpyridine-3-carbonitrile
PubChem CID155216190
Molecular FormulaC28H34N6O3
Molecular Weight502.62 g/mol
Exact Mass502.27
IUPAC Name5-[5-[1-amino-4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]butyl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylpyridine-3-carbonitrile
SMILESCc1ncc(C(N)CCC(O)c2ccnc(C(C)(C)O)c2)cc1-c1cnc(N2CCOCC2)c(C#N)c1
InChIInChI=1S/C28H34N6O3/c1-18-23(21-12-20(15-29)27(33-16-21)34-8-10-37-11-9-34)13-22(17-32-18)24(30)4-5-25(35)19-6-7-31-26(14-19)28(2,3)36/h6-7,12-14,16-17,24-25,35-36H,4-5,8-11,30H2,1-3H3
InChIKeyKYCOLOVPZZSEFX-UHFFFAOYSA-N
XLogP3.30
TPSA141.41 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.62
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-amino-4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]butyl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylpyridine-3-carbonitrile?
The IUPAC name of 5-[5-[1-amino-4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]butyl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylpyridine-3-carbonitrile (CID 155216190) is 5-[5-[1-amino-4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]butyl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylpyridine-3-carbonitrile.
What is the SMILES notation for 5-[5-[1-amino-4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]butyl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylpyridine-3-carbonitrile?
The canonical SMILES for 5-[5-[1-amino-4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]butyl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylpyridine-3-carbonitrile is Cc1ncc(C(N)CCC(O)c2ccnc(C(C)(C)O)c2)cc1-c1cnc(N2CCOCC2)c(C#N)c1.
What is the InChIKey of 5-[5-[1-amino-4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]butyl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylpyridine-3-carbonitrile?
The InChIKey is KYCOLOVPZZSEFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N6O3/c1-18-23(21-12-20(15-29)27(33-16-21)34-8-10-37-11-9-34)13-22(17-32-18)24(30)4-5-25(35)19-6-7-31-26(14-19)28(2,3)36/h6-7,12-14,16-17,24-25,35-36H,4-5,8-11,30H2,1-3H3.
What are the key properties of 5-[5-[1-amino-4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]butyl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylpyridine-3-carbonitrile?
5-[5-[1-amino-4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]butyl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylpyridine-3-carbonitrile has a molecular weight of 502.62 g/mol, XLogP of 3.30, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-amino-4-hydroxy-4-[2-(2-hydroxypropan-2-yl)-4-pyridinyl]butyl]-2-methyl-3-pyridinyl]-2-morpholin-4-ylpyridine-3-carbonitrile is sourced from PubChem (CID 155216190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).