(2S)-3-(cyclopropylmethylamino)-2-(3-fluoro-4-iodophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

C25H31FIN5O — CID 70308943

IUPAC(2S)-3-(cyclopropylmethylamino)-2-(3-fluoro-4-iodophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CNCC4CC4)c4ccc(I)c(F)c4)CC3)c21
InChIInChI=1S/C25H31FIN5O/c1-16-2-7-22-23(16)24(30-15-29-22)31-8-10-32(11-9-31)25(33)19(14-28-13-17-3-4-17)18-5-6-21(27)20(26)12-18/h5-6,12,15-17,19,28H,2-4,7-11,13-14H2,1H3/t16-,19-/m1/s1
InChIKeyXWEITFTTWQWYED-VQIMIIECSA-N
MW563.46 g/mol
LogP3.70
Rot. Bonds7

About (2S)-3-(cyclopropylmethylamino)-2-(3-fluoro-4-iodophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one

(2S)-3-(cyclopropylmethylamino)-2-(3-fluoro-4-iodophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 70308943) has the molecular formula C25H31FIN5O and a molecular weight of 563.46 g/mol. Its IUPAC name is (2S)-3-(cyclopropylmethylamino)-2-(3-fluoro-4-iodophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-3-(cyclopropylmethylamino)-2-(3-fluoro-4-iodophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID70308943
Molecular FormulaC25H31FIN5O
Molecular Weight563.46 g/mol
Exact Mass563.16
IUPAC Name(2S)-3-(cyclopropylmethylamino)-2-(3-fluoro-4-iodophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CNCC4CC4)c4ccc(I)c(F)c4)CC3)c21
InChIInChI=1S/C25H31FIN5O/c1-16-2-7-22-23(16)24(30-15-29-22)31-8-10-32(11-9-31)25(33)19(14-28-13-17-3-4-17)18-5-6-21(27)20(26)12-18/h5-6,12,15-17,19,28H,2-4,7-11,13-14H2,1H3/t16-,19-/m1/s1
InChIKeyXWEITFTTWQWYED-VQIMIIECSA-N
XLogP3.70
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.46
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2S)-3-(cyclopropylmethylamino)-2-(3-fluoro-4-iodophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-3-(cyclopropylmethylamino)-2-(3-fluoro-4-iodophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-3-(cyclopropylmethylamino)-2-(3-fluoro-4-iodophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 70308943) is (2S)-3-(cyclopropylmethylamino)-2-(3-fluoro-4-iodophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-3-(cyclopropylmethylamino)-2-(3-fluoro-4-iodophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-3-(cyclopropylmethylamino)-2-(3-fluoro-4-iodophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is C[C@@H]1CCc2ncnc(N3CCN(C(=O)[C@H](CNCC4CC4)c4ccc(I)c(F)c4)CC3)c21.
What is the InChIKey of (2S)-3-(cyclopropylmethylamino)-2-(3-fluoro-4-iodophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is XWEITFTTWQWYED-VQIMIIECSA-N. The full InChI is InChI=1S/C25H31FIN5O/c1-16-2-7-22-23(16)24(30-15-29-22)31-8-10-32(11-9-31)25(33)19(14-28-13-17-3-4-17)18-5-6-21(27)20(26)12-18/h5-6,12,15-17,19,28H,2-4,7-11,13-14H2,1H3/t16-,19-/m1/s1.
What are the key properties of (2S)-3-(cyclopropylmethylamino)-2-(3-fluoro-4-iodophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
(2S)-3-(cyclopropylmethylamino)-2-(3-fluoro-4-iodophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 563.46 g/mol, XLogP of 3.70, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(cyclopropylmethylamino)-2-(3-fluoro-4-iodophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 70308943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).