(2S)-2-[(4-chlorophenyl)methyl]-3-(dimethylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

C22H27ClN6O — CID 52943685

IUPAC(2S)-2-[(4-chlorophenyl)methyl]-3-(dimethylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCN(C)C[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C22H27ClN6O/c1-27(2)14-17(13-16-3-5-18(23)6-4-16)22(30)29-11-9-28(10-12-29)21-19-7-8-24-20(19)25-15-26-21/h3-8,15,17H,9-14H2,1-2H3,(H,24,25,26)/t17-/m0/s1
InChIKeyPEIVQINSXIEBQD-KRWDZBQOSA-N
MW426.95 g/mol
LogP2.68
Rot. Bonds6

About (2S)-2-[(4-chlorophenyl)methyl]-3-(dimethylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

(2S)-2-[(4-chlorophenyl)methyl]-3-(dimethylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 52943685) has the molecular formula C22H27ClN6O and a molecular weight of 426.95 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl]-3-(dimethylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)methyl]-3-(dimethylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID52943685
Molecular FormulaC22H27ClN6O
Molecular Weight426.95 g/mol
Exact Mass426.19
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl]-3-(dimethylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCN(C)C[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C22H27ClN6O/c1-27(2)14-17(13-16-3-5-18(23)6-4-16)22(30)29-11-9-28(10-12-29)21-19-7-8-24-20(19)25-15-26-21/h3-8,15,17H,9-14H2,1-2H3,(H,24,25,26)/t17-/m0/s1
InChIKeyPEIVQINSXIEBQD-KRWDZBQOSA-N
XLogP2.68
TPSA68.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl]-3-(dimethylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-[(4-chlorophenyl)methyl]-3-(dimethylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 52943685) is (2S)-2-[(4-chlorophenyl)methyl]-3-(dimethylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)methyl]-3-(dimethylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)methyl]-3-(dimethylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is CN(C)C[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl]-3-(dimethylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is PEIVQINSXIEBQD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H27ClN6O/c1-27(2)14-17(13-16-3-5-18(23)6-4-16)22(30)29-11-9-28(10-12-29)21-19-7-8-24-20(19)25-15-26-21/h3-8,15,17H,9-14H2,1-2H3,(H,24,25,26)/t17-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl]-3-(dimethylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
(2S)-2-[(4-chlorophenyl)methyl]-3-(dimethylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 426.95 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl]-3-(dimethylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 52943685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).