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

C24H31F2N5O — CID 67339288

IUPAC(2R)-2-(3,4-difluorophenyl)-1-[4-[(5R)-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)CC3)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C24H31F2N5O/c1-15(2)27-13-18(17-5-6-19(25)20(26)12-17)24(32)31-10-8-30(9-11-31)23-22-16(3)4-7-21(22)28-14-29-23/h5-6,12,14-16,18,27H,4,7-11,13H2,1-3H3/t16-,18+/m1/s1
InChIKeyGKZMTGBKEFHKFQ-AEFFLSMTSA-N
MW443.54 g/mol
LogP3.23
Rot. Bonds6

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

(2R)-2-(3,4-difluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 67339288) has the molecular formula C24H31F2N5O and a molecular weight of 443.54 g/mol. Its IUPAC name is (2R)-2-(3,4-difluorophenyl)-1-[4-[(5R)-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(2R)-2-(3,4-difluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID67339288
Molecular FormulaC24H31F2N5O
Molecular Weight443.54 g/mol
Exact Mass443.25
IUPAC Name(2R)-2-(3,4-difluorophenyl)-1-[4-[(5R)-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)CC3)CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C24H31F2N5O/c1-15(2)27-13-18(17-5-6-19(25)20(26)12-17)24(32)31-10-8-30(9-11-31)23-22-16(3)4-7-21(22)28-14-29-23/h5-6,12,14-16,18,27H,4,7-11,13H2,1-3H3/t16-,18+/m1/s1
InChIKeyGKZMTGBKEFHKFQ-AEFFLSMTSA-N
XLogP3.23
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.54
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-2-(3,4-difluorophenyl)-1-[4-[(5R)-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 (2R)-2-(3,4-difluorophenyl)-1-[4-[(5R)-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 (2R)-2-(3,4-difluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 67339288) is (2R)-2-(3,4-difluorophenyl)-1-[4-[(5R)-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 (2R)-2-(3,4-difluorophenyl)-1-[4-[(5R)-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 (2R)-2-(3,4-difluorophenyl)-1-[4-[(5R)-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)CC3)CC1)c1ccc(F)c(F)c1.
What is the InChIKey of (2R)-2-(3,4-difluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is GKZMTGBKEFHKFQ-AEFFLSMTSA-N. The full InChI is InChI=1S/C24H31F2N5O/c1-15(2)27-13-18(17-5-6-19(25)20(26)12-17)24(32)31-10-8-30(9-11-31)23-22-16(3)4-7-21(22)28-14-29-23/h5-6,12,14-16,18,27H,4,7-11,13H2,1-3H3/t16-,18+/m1/s1.
What are the key properties of (2R)-2-(3,4-difluorophenyl)-1-[4-[(5R)-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
(2R)-2-(3,4-difluorophenyl)-1-[4-[(5R)-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 443.54 g/mol, XLogP of 3.23, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(3,4-difluorophenyl)-1-[4-[(5R)-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 67339288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).