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

C23H30N6O — CID 52947460

IUPAC(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)c1ccc(C[C@@H](CN)C(=O)N2CCN(c3ncnc4[nH]ccc34)CC2)cc1
InChIInChI=1S/C23H30N6O/c1-16(2)18-5-3-17(4-6-18)13-19(14-24)23(30)29-11-9-28(10-12-29)22-20-7-8-25-21(20)26-15-27-22/h3-8,15-16,19H,9-14,24H2,1-2H3,(H,25,26,27)/t19-/m0/s1
InChIKeyRGBCOJWNFVRZBN-IBGZPJMESA-N
MW406.53 g/mol
LogP2.55
Rot. Bonds6

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

(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 52947460) has the molecular formula C23H30N6O and a molecular weight of 406.53 g/mol. Its IUPAC name is (2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID52947460
Molecular FormulaC23H30N6O
Molecular Weight406.53 g/mol
Exact Mass406.25
IUPAC Name(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCC(C)c1ccc(C[C@@H](CN)C(=O)N2CCN(c3ncnc4[nH]ccc34)CC2)cc1
InChIInChI=1S/C23H30N6O/c1-16(2)18-5-3-17(4-6-18)13-19(14-24)23(30)29-11-9-28(10-12-29)22-20-7-8-25-21(20)26-15-27-22/h3-8,15-16,19H,9-14,24H2,1-2H3,(H,25,26,27)/t19-/m0/s1
InChIKeyRGBCOJWNFVRZBN-IBGZPJMESA-N
XLogP2.55
TPSA91.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 52.55
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-propan-2-ylphenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one (CID 52947460) is (2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)-1-[4-(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-propan-2-ylphenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is CC(C)c1ccc(C[C@@H](CN)C(=O)N2CCN(c3ncnc4[nH]ccc34)CC2)cc1.
What is the InChIKey of (2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is RGBCOJWNFVRZBN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H30N6O/c1-16(2)18-5-3-17(4-6-18)13-19(14-24)23(30)29-11-9-28(10-12-29)22-20-7-8-25-21(20)26-15-27-22/h3-8,15-16,19H,9-14,24H2,1-2H3,(H,25,26,27)/t19-/m0/s1.
What are the key properties of (2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one?
(2S)-2-(aminomethyl)-3-(4-propan-2-ylphenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 406.53 g/mol, XLogP of 2.55, 6 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-propan-2-ylphenyl)-1-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 52947460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).