4-cyclopropyl-N-[4-[6-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-3-(hydroxymethyl)-2-pyridinyl]-2-fluorobenzamide

C43H52FN9O5 — CID 163279213

IUPAC4-cyclopropyl-N-[4-[6-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-3-(hydroxymethyl)-2-pyridinyl]-2-fluorobenzamide
SMILESC[C@H]1CN(C2CCOCC2)CCN1c1ccc(Nc2nc(-c3ccnc(NC(=O)c4ccc(C5CC5)cc4F)c3CO)cn(C)c2=O)cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C43H52FN9O5/c1-27-24-52(31-14-20-58-21-15-31)18-19-53(27)38-12-10-30(23-36(38)47-39(55)6-5-17-50(2)3)46-41-43(57)51(4)25-37(48-41)32-13-16-45-40(34(32)26-54)49-42(56)33-11-9-29(22-35(33)44)28-7-8-28/h5-6,9-13,16,22-23,25,27-28,31,54H,7-8,14-15,17-21,24,26H2,1-4H3,(H,46,48)(H,47,55)(H,45,49,56)/b6-5+/t27-/m0/s1
InChIKeyWEPFJBFBNNKLLS-BLRKDVCKSA-N
MW793.95 g/mol
LogP5.09
Rot. Bonds13

About 4-cyclopropyl-N-[4-[6-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-3-(hydroxymethyl)-2-pyridinyl]-2-fluorobenzamide

4-cyclopropyl-N-[4-[6-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-3-(hydroxymethyl)-2-pyridinyl]-2-fluorobenzamide (PubChem CID 163279213) has the molecular formula C43H52FN9O5 and a molecular weight of 793.95 g/mol. Its IUPAC name is 4-cyclopropyl-N-[4-[6-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-3-(hydroxymethyl)-2-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound Name4-cyclopropyl-N-[4-[6-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-3-(hydroxymethyl)-2-pyridinyl]-2-fluorobenzamide
PubChem CID163279213
Molecular FormulaC43H52FN9O5
Molecular Weight793.95 g/mol
Exact Mass793.41
IUPAC Name4-cyclopropyl-N-[4-[6-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-3-(hydroxymethyl)-2-pyridinyl]-2-fluorobenzamide
SMILESC[C@H]1CN(C2CCOCC2)CCN1c1ccc(Nc2nc(-c3ccnc(NC(=O)c4ccc(C5CC5)cc4F)c3CO)cn(C)c2=O)cc1NC(=O)/C=C/CN(C)C
InChIInChI=1S/C43H52FN9O5/c1-27-24-52(31-14-20-58-21-15-31)18-19-53(27)38-12-10-30(23-36(38)47-39(55)6-5-17-50(2)3)46-41-43(57)51(4)25-37(48-41)32-13-16-45-40(34(32)26-54)49-42(56)33-11-9-29(22-35(33)44)28-7-8-28/h5-6,9-13,16,22-23,25,27-28,31,54H,7-8,14-15,17-21,24,26H2,1-4H3,(H,46,48)(H,47,55)(H,45,49,56)/b6-5+/t27-/m0/s1
InChIKeyWEPFJBFBNNKLLS-BLRKDVCKSA-N
XLogP5.09
TPSA157.19 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.95
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-cyclopropyl-N-[4-[6-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-3-(hydroxymethyl)-2-pyridinyl]-2-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-cyclopropyl-N-[4-[6-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-3-(hydroxymethyl)-2-pyridinyl]-2-fluorobenzamide?
The IUPAC name of 4-cyclopropyl-N-[4-[6-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-3-(hydroxymethyl)-2-pyridinyl]-2-fluorobenzamide (CID 163279213) is 4-cyclopropyl-N-[4-[6-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-3-(hydroxymethyl)-2-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for 4-cyclopropyl-N-[4-[6-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-3-(hydroxymethyl)-2-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for 4-cyclopropyl-N-[4-[6-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-3-(hydroxymethyl)-2-pyridinyl]-2-fluorobenzamide is C[C@H]1CN(C2CCOCC2)CCN1c1ccc(Nc2nc(-c3ccnc(NC(=O)c4ccc(C5CC5)cc4F)c3CO)cn(C)c2=O)cc1NC(=O)/C=C/CN(C)C.
What is the InChIKey of 4-cyclopropyl-N-[4-[6-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-3-(hydroxymethyl)-2-pyridinyl]-2-fluorobenzamide?
The InChIKey is WEPFJBFBNNKLLS-BLRKDVCKSA-N. The full InChI is InChI=1S/C43H52FN9O5/c1-27-24-52(31-14-20-58-21-15-31)18-19-53(27)38-12-10-30(23-36(38)47-39(55)6-5-17-50(2)3)46-41-43(57)51(4)25-37(48-41)32-13-16-45-40(34(32)26-54)49-42(56)33-11-9-29(22-35(33)44)28-7-8-28/h5-6,9-13,16,22-23,25,27-28,31,54H,7-8,14-15,17-21,24,26H2,1-4H3,(H,46,48)(H,47,55)(H,45,49,56)/b6-5+/t27-/m0/s1.
What are the key properties of 4-cyclopropyl-N-[4-[6-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-3-(hydroxymethyl)-2-pyridinyl]-2-fluorobenzamide?
4-cyclopropyl-N-[4-[6-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-3-(hydroxymethyl)-2-pyridinyl]-2-fluorobenzamide has a molecular weight of 793.95 g/mol, XLogP of 5.09, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopropyl-N-[4-[6-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-4-[(2S)-2-methyl-4-(oxan-4-yl)piperazin-1-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-3-(hydroxymethyl)-2-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 163279213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).