N-[(3R)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]acetamide

C23H28FN7O — CID 44578693

IUPACN-[(3R)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C(C)C)n3)cc2)C1
InChIInChI=1S/C23H28FN7O/c1-14(2)31-15(3)25-12-21(31)22-20(24)11-26-23(29-22)28-17-5-7-19(8-6-17)30-10-9-18(13-30)27-16(4)32/h5-8,11-12,14,18H,9-10,13H2,1-4H3,(H,27,32)(H,26,28,29)/t18-/m1/s1
InChIKeyZRFCQRSEYXJXCA-GOSISDBHSA-N
MW437.52 g/mol
LogP3.83
Rot. Bonds6

About N-[(3R)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]acetamide

N-[(3R)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]acetamide (PubChem CID 44578693) has the molecular formula C23H28FN7O and a molecular weight of 437.52 g/mol. Its IUPAC name is N-[(3R)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]acetamide.

Molecular Properties

Compound NameN-[(3R)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]acetamide
PubChem CID44578693
Molecular FormulaC23H28FN7O
Molecular Weight437.52 g/mol
Exact Mass437.23
IUPAC NameN-[(3R)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]acetamide
SMILESCC(=O)N[C@@H]1CCN(c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C(C)C)n3)cc2)C1
InChIInChI=1S/C23H28FN7O/c1-14(2)31-15(3)25-12-21(31)22-20(24)11-26-23(29-22)28-17-5-7-19(8-6-17)30-10-9-18(13-30)27-16(4)32/h5-8,11-12,14,18H,9-10,13H2,1-4H3,(H,27,32)(H,26,28,29)/t18-/m1/s1
InChIKeyZRFCQRSEYXJXCA-GOSISDBHSA-N
XLogP3.83
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.83
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-[(3R)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]acetamide?
The IUPAC name of N-[(3R)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]acetamide (CID 44578693) is N-[(3R)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]acetamide.
What is the SMILES notation for N-[(3R)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]acetamide?
The canonical SMILES for N-[(3R)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]acetamide is CC(=O)N[C@@H]1CCN(c2ccc(Nc3ncc(F)c(-c4cnc(C)n4C(C)C)n3)cc2)C1.
What is the InChIKey of N-[(3R)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]acetamide?
The InChIKey is ZRFCQRSEYXJXCA-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28FN7O/c1-14(2)31-15(3)25-12-21(31)22-20(24)11-26-23(29-22)28-17-5-7-19(8-6-17)30-10-9-18(13-30)27-16(4)32/h5-8,11-12,14,18H,9-10,13H2,1-4H3,(H,27,32)(H,26,28,29)/t18-/m1/s1.
What are the key properties of N-[(3R)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]acetamide?
N-[(3R)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]acetamide has a molecular weight of 437.52 g/mol, XLogP of 3.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R)-1-[4-[[5-fluoro-4-(2-methyl-3-propan-2-ylimidazol-4-yl)pyrimidin-2-yl]amino]phenyl]pyrrolidin-3-yl]acetamide is sourced from PubChem (CID 44578693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).