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

C22H30BrN5O2S — CID 59671037

IUPAC(2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Br)s1
InChIInChI=1S/C22H30BrN5O2S/c1-13(2)24-11-15(17-4-5-18(23)31-17)22(30)28-8-6-27(7-9-28)21-19-14(3)10-16(29)20(19)25-12-26-21/h4-5,12-16,24,29H,6-11H2,1-3H3/t14-,15-,16-/m1/s1
InChIKeyNYYIKRNWSFCJDK-BZUAXINKSA-N
MW508.49 g/mol
LogP3.27
Rot. Bonds6

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

(2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 59671037) has the molecular formula C22H30BrN5O2S and a molecular weight of 508.49 g/mol. Its IUPAC name is (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name(2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID59671037
Molecular FormulaC22H30BrN5O2S
Molecular Weight508.49 g/mol
Exact Mass507.13
IUPAC Name(2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Br)s1
InChIInChI=1S/C22H30BrN5O2S/c1-13(2)24-11-15(17-4-5-18(23)31-17)22(30)28-8-6-27(7-9-28)21-19-14(3)10-16(29)20(19)25-12-26-21/h4-5,12-16,24,29H,6-11H2,1-3H3/t14-,15-,16-/m1/s1
InChIKeyNYYIKRNWSFCJDK-BZUAXINKSA-N
XLogP3.27
TPSA81.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.49
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 59671037) is (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is CC(C)NC[C@@H](C(=O)N1CCN(c2ncnc3c2[C@H](C)C[C@H]3O)CC1)c1ccc(Br)s1.
What is the InChIKey of (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is NYYIKRNWSFCJDK-BZUAXINKSA-N. The full InChI is InChI=1S/C22H30BrN5O2S/c1-13(2)24-11-15(17-4-5-18(23)31-17)22(30)28-8-6-27(7-9-28)21-19-14(3)10-16(29)20(19)25-12-26-21/h4-5,12-16,24,29H,6-11H2,1-3H3/t14-,15-,16-/m1/s1.
What are the key properties of (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
(2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 508.49 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-bromothiophen-2-yl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 59671037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).