(E)-4-(dimethylamino)-1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one

C29H33FN10O2 — CID 167248008

IUPAC(E)-4-(dimethylamino)-1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
SMILESCc1ccnc(Oc2ccc(-c3cnc(Nc4cnn(C)c4)nc3N3CCN(C(=O)/C=C/CN(C)C)CC3)cc2F)n1
InChIInChI=1S/C29H33FN10O2/c1-20-9-10-31-29(34-20)42-25-8-7-21(16-24(25)30)23-18-32-28(35-22-17-33-38(4)19-22)36-27(23)40-14-12-39(13-15-40)26(41)6-5-11-37(2)3/h5-10,16-19H,11-15H2,1-4H3,(H,32,35,36)/b6-5+
InChIKeySXIXBZZAHUOFIN-AATRIKPKSA-N
MW572.65 g/mol
LogP3.42
Rot. Bonds9

About (E)-4-(dimethylamino)-1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 167248008) has the molecular formula C29H33FN10O2 and a molecular weight of 572.65 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
PubChem CID167248008
Molecular FormulaC29H33FN10O2
Molecular Weight572.65 g/mol
Exact Mass572.28
IUPAC Name(E)-4-(dimethylamino)-1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one
SMILESCc1ccnc(Oc2ccc(-c3cnc(Nc4cnn(C)c4)nc3N3CCN(C(=O)/C=C/CN(C)C)CC3)cc2F)n1
InChIInChI=1S/C29H33FN10O2/c1-20-9-10-31-29(34-20)42-25-8-7-21(16-24(25)30)23-18-32-28(35-22-17-33-38(4)19-22)36-27(23)40-14-12-39(13-15-40)26(41)6-5-11-37(2)3/h5-10,16-19H,11-15H2,1-4H3,(H,32,35,36)/b6-5+
InChIKeySXIXBZZAHUOFIN-AATRIKPKSA-N
XLogP3.42
TPSA117.43 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.65
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 (E)-4-(dimethylamino)-1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one (CID 167248008) is (E)-4-(dimethylamino)-1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one is Cc1ccnc(Oc2ccc(-c3cnc(Nc4cnn(C)c4)nc3N3CCN(C(=O)/C=C/CN(C)C)CC3)cc2F)n1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is SXIXBZZAHUOFIN-AATRIKPKSA-N. The full InChI is InChI=1S/C29H33FN10O2/c1-20-9-10-31-29(34-20)42-25-8-7-21(16-24(25)30)23-18-32-28(35-22-17-33-38(4)19-22)36-27(23)40-14-12-39(13-15-40)26(41)6-5-11-37(2)3/h5-10,16-19H,11-15H2,1-4H3,(H,32,35,36)/b6-5+.
What are the key properties of (E)-4-(dimethylamino)-1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 572.65 g/mol, XLogP of 3.42, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[4-[5-[3-fluoro-4-(4-methylpyrimidin-2-yl)oxyphenyl]-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 167248008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).