2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile

C27H28N10O2S — CID 130363981

IUPAC2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile
SMILESCN(C)c1ncc(-c2ncc(CNCC3CCN(c4nccc(/C=C5\SC(=O)NC5=O)n4)CC3)cc2C#N)cn1
InChIInChI=1S/C27H28N10O2S/c1-36(2)25-32-15-20(16-33-25)23-19(11-28)9-18(14-31-23)13-29-12-17-4-7-37(8-5-17)26-30-6-3-21(34-26)10-22-24(38)35-27(39)40-22/h3,6,9-10,14-17,29H,4-5,7-8,12-13H2,1-2H3,(H,35,38,39)/b22-10-
InChIKeyBCDPRHHLXIQVLH-YVNNLAQVSA-N
MW556.66 g/mol
LogP2.60
Rot. Bonds8

About 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile

2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile (PubChem CID 130363981) has the molecular formula C27H28N10O2S and a molecular weight of 556.66 g/mol. Its IUPAC name is 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile
PubChem CID130363981
Molecular FormulaC27H28N10O2S
Molecular Weight556.66 g/mol
Exact Mass556.21
IUPAC Name2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile
SMILESCN(C)c1ncc(-c2ncc(CNCC3CCN(c4nccc(/C=C5\SC(=O)NC5=O)n4)CC3)cc2C#N)cn1
InChIInChI=1S/C27H28N10O2S/c1-36(2)25-32-15-20(16-33-25)23-19(11-28)9-18(14-31-23)13-29-12-17-4-7-37(8-5-17)26-30-6-3-21(34-26)10-22-24(38)35-27(39)40-22/h3,6,9-10,14-17,29H,4-5,7-8,12-13H2,1-2H3,(H,35,38,39)/b22-10-
InChIKeyBCDPRHHLXIQVLH-YVNNLAQVSA-N
XLogP2.60
TPSA152.92 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.66
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile?
The IUPAC name of 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile (CID 130363981) is 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile.
What is the SMILES notation for 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile?
The canonical SMILES for 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile is CN(C)c1ncc(-c2ncc(CNCC3CCN(c4nccc(/C=C5\SC(=O)NC5=O)n4)CC3)cc2C#N)cn1.
What is the InChIKey of 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile?
The InChIKey is BCDPRHHLXIQVLH-YVNNLAQVSA-N. The full InChI is InChI=1S/C27H28N10O2S/c1-36(2)25-32-15-20(16-33-25)23-19(11-28)9-18(14-31-23)13-29-12-17-4-7-37(8-5-17)26-30-6-3-21(34-26)10-22-24(38)35-27(39)40-22/h3,6,9-10,14-17,29H,4-5,7-8,12-13H2,1-2H3,(H,35,38,39)/b22-10-.
What are the key properties of 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile?
2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile has a molecular weight of 556.66 g/mol, XLogP of 2.60, 8 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(dimethylamino)pyrimidin-5-yl]-5-[[[1-[4-[(Z)-(2,4-dioxo-1,3-thiazolidin-5-ylidene)methyl]pyrimidin-2-yl]piperidin-4-yl]methylamino]methyl]pyridine-3-carbonitrile is sourced from PubChem (CID 130363981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).