(2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

C21H25ClN6O — CID 52941556

IUPAC(2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](CN)Cc4ccc(Cl)cc4)CC3)c12
InChIInChI=1S/C21H25ClN6O/c1-14-12-24-19-18(14)20(26-13-25-19)27-6-8-28(9-7-27)21(29)16(11-23)10-15-2-4-17(22)5-3-15/h2-5,12-13,16H,6-11,23H2,1H3,(H,24,25,26)/t16-/m0/s1
InChIKeyAZNVXQYYCANOTA-INIZCTEOSA-N
MW412.93 g/mol
LogP2.39
Rot. Bonds5

About (2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one

(2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 52941556) has the molecular formula C21H25ClN6O and a molecular weight of 412.93 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID52941556
Molecular FormulaC21H25ClN6O
Molecular Weight412.93 g/mol
Exact Mass412.18
IUPAC Name(2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](CN)Cc4ccc(Cl)cc4)CC3)c12
InChIInChI=1S/C21H25ClN6O/c1-14-12-24-19-18(14)20(26-13-25-19)27-6-8-28(9-7-27)21(29)16(11-23)10-15-2-4-17(22)5-3-15/h2-5,12-13,16H,6-11,23H2,1H3,(H,24,25,26)/t16-/m0/s1
InChIKeyAZNVXQYYCANOTA-INIZCTEOSA-N
XLogP2.39
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.93
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 52941556) is (2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is Cc1c[nH]c2ncnc(N3CCN(C(=O)[C@H](CN)Cc4ccc(Cl)cc4)CC3)c12.
What is the InChIKey of (2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is AZNVXQYYCANOTA-INIZCTEOSA-N. The full InChI is InChI=1S/C21H25ClN6O/c1-14-12-24-19-18(14)20(26-13-25-19)27-6-8-28(9-7-27)21(29)16(11-23)10-15-2-4-17(22)5-3-15/h2-5,12-13,16H,6-11,23H2,1H3,(H,24,25,26)/t16-/m0/s1.
What are the key properties of (2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
(2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(5-methyl-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 2.39, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(aminomethyl)-3-(4-chlorophenyl)-1-[4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 52941556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).