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

C21H25ClN6O — CID 52947346

IUPAC(2S)-2-[(4-chlorophenyl)methyl]-3-(methylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCNC[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C21H25ClN6O/c1-23-13-16(12-15-2-4-17(22)5-3-15)21(29)28-10-8-27(9-11-28)20-18-6-7-24-19(18)25-14-26-20/h2-7,14,16,23H,8-13H2,1H3,(H,24,25,26)/t16-/m0/s1
InChIKeyNNGIJAIMKCFFRP-INIZCTEOSA-N
MW412.93 g/mol
LogP2.34
Rot. Bonds6

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

(2S)-2-[(4-chlorophenyl)methyl]-3-(methylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 52947346) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)methyl]-3-(methylamino)-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-(methylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID52947346
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name(2S)-2-[(4-chlorophenyl)methyl]-3-(methylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCNC[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1
InChIInChI=1S/C21H25ClN6O/c1-23-13-16(12-15-2-4-17(22)5-3-15)21(29)28-10-8-27(9-11-28)20-18-6-7-24-19(18)25-14-26-20/h2-7,14,16,23H,8-13H2,1H3,(H,24,25,26)/t16-/m0/s1
InChIKeyNNGIJAIMKCFFRP-INIZCTEOSA-N
XLogP2.34
TPSA77.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)methyl]-3-(methylamino)-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-(methylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 52947346) is (2S)-2-[(4-chlorophenyl)methyl]-3-(methylamino)-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-(methylamino)-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-(methylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is CNC[C@H](Cc1ccc(Cl)cc1)C(=O)N1CCN(c2ncnc3[nH]ccc23)CC1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)methyl]-3-(methylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is NNGIJAIMKCFFRP-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25ClN6O/c1-23-13-16(12-15-2-4-17(22)5-3-15)21(29)28-10-8-27(9-11-28)20-18-6-7-24-19(18)25-14-26-20/h2-7,14,16,23H,8-13H2,1H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)methyl]-3-(methylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
(2S)-2-[(4-chlorophenyl)methyl]-3-(methylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 412.93 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)methyl]-3-(methylamino)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 52947346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).