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

C23H30BrN5O2S — CID 66618466

IUPAC2-(5-bromothiophen-2-yl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CNCC4CC4)c4ccc(Br)s4)CC3)c21
InChIInChI=1S/C23H30BrN5O2S/c1-14-10-17(30)21-20(14)22(27-13-26-21)28-6-8-29(9-7-28)23(31)16(12-25-11-15-2-3-15)18-4-5-19(24)32-18/h4-5,13-17,25,30H,2-3,6-12H2,1H3/t14-,16?,17-/m1/s1
InChIKeyCQZBIBHQPCYHOO-NZIKIWFDSA-N
MW520.50 g/mol
LogP3.27
Rot. Bonds7

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

2-(5-bromothiophen-2-yl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (PubChem CID 66618466) has the molecular formula C23H30BrN5O2S and a molecular weight of 520.50 g/mol. Its IUPAC name is 2-(5-bromothiophen-2-yl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name2-(5-bromothiophen-2-yl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
PubChem CID66618466
Molecular FormulaC23H30BrN5O2S
Molecular Weight520.50 g/mol
Exact Mass519.13
IUPAC Name2-(5-bromothiophen-2-yl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CNCC4CC4)c4ccc(Br)s4)CC3)c21
InChIInChI=1S/C23H30BrN5O2S/c1-14-10-17(30)21-20(14)22(27-13-26-21)28-6-8-29(9-7-28)23(31)16(12-25-11-15-2-3-15)18-4-5-19(24)32-18/h4-5,13-17,25,30H,2-3,6-12H2,1H3/t14-,16?,17-/m1/s1
InChIKeyCQZBIBHQPCYHOO-NZIKIWFDSA-N
XLogP3.27
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-(5-bromothiophen-2-yl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-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 2-(5-bromothiophen-2-yl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The IUPAC name of 2-(5-bromothiophen-2-yl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one (CID 66618466) is 2-(5-bromothiophen-2-yl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one.
What is the SMILES notation for 2-(5-bromothiophen-2-yl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The canonical SMILES for 2-(5-bromothiophen-2-yl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)C(CNCC4CC4)c4ccc(Br)s4)CC3)c21.
What is the InChIKey of 2-(5-bromothiophen-2-yl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
The InChIKey is CQZBIBHQPCYHOO-NZIKIWFDSA-N. The full InChI is InChI=1S/C23H30BrN5O2S/c1-14-10-17(30)21-20(14)22(27-13-26-21)28-6-8-29(9-7-28)23(31)16(12-25-11-15-2-3-15)18-4-5-19(24)32-18/h4-5,13-17,25,30H,2-3,6-12H2,1H3/t14-,16?,17-/m1/s1.
What are the key properties of 2-(5-bromothiophen-2-yl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one?
2-(5-bromothiophen-2-yl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one has a molecular weight of 520.50 g/mol, XLogP of 3.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromothiophen-2-yl)-3-(cyclopropylmethylamino)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]propan-1-one is sourced from PubChem (CID 66618466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).