1-(4-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)-2-hydroxyethanone

C23H28FN7O2 — CID 11442383

IUPAC1-[4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2-hydroxyethanone
SMILESCC1=NC=C(N1C(C)C)C2=NC(=NC=C2F)NC3=CC=C(C=C3)N4CCN(CC4)C(=O)CO
InChIInChI=1S/C23H28FN7O2/c1-15(2)31-16(3)25-13-20(31)22-19(24)12-26-23(28-22)27-17-4-6-18(7-5-17)29-8-10-30(11-9-29)21(33)14-32/h4-7,12-13,15,32H,8-11,14H2,1-3H3,(H,26,27,28)
InChIKeyIBQDZKBTVFJMSQ-UHFFFAOYSA-N
MW453.50 g/mol
LogP1.80
Rot. Bonds6

About 1-(4-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)-2-hydroxyethanone

1-(4-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)-2-hydroxyethanone (PubChem CID 11442383) has the molecular formula C23H28FN7O2 and a molecular weight of 453.50 g/mol. Its IUPAC name is 1-[4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-(4-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)-2-hydroxyethanone
PubChem CID11442383
Molecular FormulaC23H28FN7O2
Molecular Weight453.50 g/mol
Exact Mass453.23
IUPAC Name1-[4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2-hydroxyethanone
SMILESCC1=NC=C(N1C(C)C)C2=NC(=NC=C2F)NC3=CC=C(C=C3)N4CCN(CC4)C(=O)CO
InChIInChI=1S/C23H28FN7O2/c1-15(2)31-16(3)25-13-20(31)22-19(24)12-26-23(28-22)27-17-4-6-18(7-5-17)29-8-10-30(11-9-29)21(33)14-32/h4-7,12-13,15,32H,8-11,14H2,1-3H3,(H,26,27,28)
InChIKeyIBQDZKBTVFJMSQ-UHFFFAOYSA-N
XLogP1.80
TPSA99.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity640

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 51.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 1-(4-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)-2-hydroxyethanone?
The IUPAC name of 1-(4-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)-2-hydroxyethanone (CID 11442383) is 1-[4-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-(4-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)-2-hydroxyethanone?
The canonical SMILES for 1-(4-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)-2-hydroxyethanone is CC1=NC=C(N1C(C)C)C2=NC(=NC=C2F)NC3=CC=C(C=C3)N4CCN(CC4)C(=O)CO.
What is the InChIKey of 1-(4-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)-2-hydroxyethanone?
The InChIKey is IBQDZKBTVFJMSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FN7O2/c1-15(2)31-16(3)25-13-20(31)22-19(24)12-26-23(28-22)27-17-4-6-18(7-5-17)29-8-10-30(11-9-29)21(33)14-32/h4-7,12-13,15,32H,8-11,14H2,1-3H3,(H,26,27,28).
What are the key properties of 1-(4-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)-2-hydroxyethanone?
1-(4-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)-2-hydroxyethanone has a molecular weight of 453.50 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-(4-(5-fluoro-4-(1-isopropyl-2-methyl-1H-imidazol-5-yl)pyrimidin-2-ylamino)phenyl)piperazin-1-yl)-2-hydroxyethanone is sourced from PubChem (CID 11442383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).