N-[3-[2-[6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-3-aminopyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide

C30H29N9O2 — CID 127050256

IUPACN-[3-[2-[6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-3-aminopyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc3N)nc3ccccc32)c1
InChIInChI=1S/C30H29N9O2/c1-3-27(41)34-21-7-6-8-23(15-21)39-26-10-5-4-9-24(26)36-30(39)28-29(31)32-17-25(35-28)20-16-33-38(18-20)22-11-13-37(14-12-22)19(2)40/h3-10,15-18,22H,1,11-14H2,2H3,(H2,31,32)(H,34,41)
InChIKeyAJAYMEAWIMWBDE-UHFFFAOYSA-N
MW547.62 g/mol
LogP4.24
Rot. Bonds6

About N-[3-[2-[6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-3-aminopyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide

N-[3-[2-[6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-3-aminopyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide (PubChem CID 127050256) has the molecular formula C30H29N9O2 and a molecular weight of 547.62 g/mol. Its IUPAC name is N-[3-[2-[6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-3-aminopyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[3-[2-[6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-3-aminopyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
PubChem CID127050256
Molecular FormulaC30H29N9O2
Molecular Weight547.62 g/mol
Exact Mass547.24
IUPAC NameN-[3-[2-[6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-3-aminopyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc3N)nc3ccccc32)c1
InChIInChI=1S/C30H29N9O2/c1-3-27(41)34-21-7-6-8-23(15-21)39-26-10-5-4-9-24(26)36-30(39)28-29(31)32-17-25(35-28)20-16-33-38(18-20)22-11-13-37(14-12-22)19(2)40/h3-10,15-18,22H,1,11-14H2,2H3,(H2,31,32)(H,34,41)
InChIKeyAJAYMEAWIMWBDE-UHFFFAOYSA-N
XLogP4.24
TPSA136.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.62
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-3-aminopyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide?
The IUPAC name of N-[3-[2-[6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-3-aminopyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide (CID 127050256) is N-[3-[2-[6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-3-aminopyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for N-[3-[2-[6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-3-aminopyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for N-[3-[2-[6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-3-aminopyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(-n2c(-c3nc(-c4cnn(C5CCN(C(C)=O)CC5)c4)cnc3N)nc3ccccc32)c1.
What is the InChIKey of N-[3-[2-[6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-3-aminopyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide?
The InChIKey is AJAYMEAWIMWBDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N9O2/c1-3-27(41)34-21-7-6-8-23(15-21)39-26-10-5-4-9-24(26)36-30(39)28-29(31)32-17-25(35-28)20-16-33-38(18-20)22-11-13-37(14-12-22)19(2)40/h3-10,15-18,22H,1,11-14H2,2H3,(H2,31,32)(H,34,41).
What are the key properties of N-[3-[2-[6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-3-aminopyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide?
N-[3-[2-[6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-3-aminopyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide has a molecular weight of 547.62 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-[6-[1-(1-acetylpiperidin-4-yl)pyrazol-4-yl]-3-aminopyrazin-2-yl]benzimidazol-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 127050256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).