(2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one

C27H36BrN5O3 — CID 24788970

IUPAC(2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CCNC4CCOCC4)c4ccc(Br)cc4)CC3)c21
InChIInChI=1S/C27H36BrN5O3/c1-18-16-23(34)25-24(18)26(31-17-30-25)32-10-12-33(13-11-32)27(35)22(19-2-4-20(28)5-3-19)6-9-29-21-7-14-36-15-8-21/h2-5,17-18,21-23,29,34H,6-16H2,1H3/t18-,22-,23-/m1/s1
InChIKeySVEOSEWYEGARBT-SXSPYAJSSA-N
MW558.52 g/mol
LogP3.37
Rot. Bonds7

About (2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one

(2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one (PubChem CID 24788970) has the molecular formula C27H36BrN5O3 and a molecular weight of 558.52 g/mol. Its IUPAC name is (2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one.

Molecular Properties

Compound Name(2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one
PubChem CID24788970
Molecular FormulaC27H36BrN5O3
Molecular Weight558.52 g/mol
Exact Mass557.20
IUPAC Name(2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one
SMILESC[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CCNC4CCOCC4)c4ccc(Br)cc4)CC3)c21
InChIInChI=1S/C27H36BrN5O3/c1-18-16-23(34)25-24(18)26(31-17-30-25)32-10-12-33(13-11-32)27(35)22(19-2-4-20(28)5-3-19)6-9-29-21-7-14-36-15-8-21/h2-5,17-18,21-23,29,34H,6-16H2,1H3/t18-,22-,23-/m1/s1
InChIKeySVEOSEWYEGARBT-SXSPYAJSSA-N
XLogP3.37
TPSA90.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.52
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one?
The IUPAC name of (2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one (CID 24788970) is (2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one.
What is the SMILES notation for (2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one?
The canonical SMILES for (2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one is C[C@@H]1C[C@@H](O)c2ncnc(N3CCN(C(=O)[C@H](CCNC4CCOCC4)c4ccc(Br)cc4)CC3)c21.
What is the InChIKey of (2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one?
The InChIKey is SVEOSEWYEGARBT-SXSPYAJSSA-N. The full InChI is InChI=1S/C27H36BrN5O3/c1-18-16-23(34)25-24(18)26(31-17-30-25)32-10-12-33(13-11-32)27(35)22(19-2-4-20(28)5-3-19)6-9-29-21-7-14-36-15-8-21/h2-5,17-18,21-23,29,34H,6-16H2,1H3/t18-,22-,23-/m1/s1.
What are the key properties of (2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one?
(2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one has a molecular weight of 558.52 g/mol, XLogP of 3.37, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(4-bromophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-4-(oxan-4-ylamino)butan-1-one is sourced from PubChem (CID 24788970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).