N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide

C25H24N6O2 — CID 25060415

IUPACN-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESN#CC1(NC(=O)c2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)CC1
InChIInChI=1S/C25H24N6O2/c26-17-25(10-11-25)30-23(32)19-3-1-18(2-4-19)22-9-12-27-24(29-22)28-20-5-7-21(8-6-20)31-13-15-33-16-14-31/h1-9,12H,10-11,13-16H2,(H,30,32)(H,27,28,29)
InChIKeyPNIBXFRYIBXISQ-UHFFFAOYSA-N
MW440.51 g/mol
LogP3.51
Rot. Bonds6

About N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide

N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (PubChem CID 25060415) has the molecular formula C25H24N6O2 and a molecular weight of 440.51 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
PubChem CID25060415
Molecular FormulaC25H24N6O2
Molecular Weight440.51 g/mol
Exact Mass440.20
IUPAC NameN-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
SMILESN#CC1(NC(=O)c2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)CC1
InChIInChI=1S/C25H24N6O2/c26-17-25(10-11-25)30-23(32)19-3-1-18(2-4-19)22-9-12-27-24(29-22)28-20-5-7-21(8-6-20)31-13-15-33-16-14-31/h1-9,12H,10-11,13-16H2,(H,30,32)(H,27,28,29)
InChIKeyPNIBXFRYIBXISQ-UHFFFAOYSA-N
XLogP3.51
TPSA103.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.51
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The IUPAC name of N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide (CID 25060415) is N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is N#CC1(NC(=O)c2ccc(-c3ccnc(Nc4ccc(N5CCOCC5)cc4)n3)cc2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
The InChIKey is PNIBXFRYIBXISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N6O2/c26-17-25(10-11-25)30-23(32)19-3-1-18(2-4-19)22-9-12-27-24(29-22)28-20-5-7-21(8-6-20)31-13-15-33-16-14-31/h1-9,12H,10-11,13-16H2,(H,30,32)(H,27,28,29).
What are the key properties of N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide?
N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide has a molecular weight of 440.51 g/mol, XLogP of 3.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide is sourced from PubChem (CID 25060415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).