5-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2,5-diamine

C21H25N5O2S — CID 163387858

IUPAC5-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2,5-diamine
SMILESNC1CC2CC(N)(c3ncnc4c3ccn4S(=O)(=O)Cc3ccccc3)CC2C1
InChIInChI=1S/C21H25N5O2S/c22-17-8-15-10-21(23,11-16(15)9-17)19-18-6-7-26(20(18)25-13-24-19)29(27,28)12-14-4-2-1-3-5-14/h1-7,13,15-17H,8-12,22-23H2
InChIKeyNCMPBOUNKMPGQG-UHFFFAOYSA-N
MW411.53 g/mol
LogP2.11
Rot. Bonds4

About 5-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2,5-diamine

5-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2,5-diamine (PubChem CID 163387858) has the molecular formula C21H25N5O2S and a molecular weight of 411.53 g/mol. Its IUPAC name is 5-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2,5-diamine.

Molecular Properties

Compound Name5-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2,5-diamine
PubChem CID163387858
Molecular FormulaC21H25N5O2S
Molecular Weight411.53 g/mol
Exact Mass411.17
IUPAC Name5-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2,5-diamine
SMILESNC1CC2CC(N)(c3ncnc4c3ccn4S(=O)(=O)Cc3ccccc3)CC2C1
InChIInChI=1S/C21H25N5O2S/c22-17-8-15-10-21(23,11-16(15)9-17)19-18-6-7-26(20(18)25-13-24-19)29(27,28)12-14-4-2-1-3-5-14/h1-7,13,15-17H,8-12,22-23H2
InChIKeyNCMPBOUNKMPGQG-UHFFFAOYSA-N
XLogP2.11
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.53
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2,5-diamine?
The IUPAC name of 5-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2,5-diamine (CID 163387858) is 5-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2,5-diamine.
What is the SMILES notation for 5-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2,5-diamine?
The canonical SMILES for 5-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2,5-diamine is NC1CC2CC(N)(c3ncnc4c3ccn4S(=O)(=O)Cc3ccccc3)CC2C1.
What is the InChIKey of 5-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2,5-diamine?
The InChIKey is NCMPBOUNKMPGQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O2S/c22-17-8-15-10-21(23,11-16(15)9-17)19-18-6-7-26(20(18)25-13-24-19)29(27,28)12-14-4-2-1-3-5-14/h1-7,13,15-17H,8-12,22-23H2.
What are the key properties of 5-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2,5-diamine?
5-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2,5-diamine has a molecular weight of 411.53 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(7-benzylsulfonylpyrrolo[2,3-d]pyrimidin-4-yl)-2,3,3a,4,6,6a-hexahydro-1H-pentalene-2,5-diamine is sourced from PubChem (CID 163387858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).