N'-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)butane-1,4-diamine

C10H14ClN5 — CID 86636617

IUPACN'-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)butane-1,4-diamine
SMILESNCCCCNc1nc(Cl)nc2[nH]ccc12
InChIInChI=1S/C10H14ClN5/c11-10-15-8(13-5-2-1-4-12)7-3-6-14-9(7)16-10/h3,6H,1-2,4-5,12H2,(H2,13,14,15,16)
InChIKeyISBWMJFVHPZWGX-UHFFFAOYSA-N
MW239.71 g/mol
LogP1.76
Rot. Bonds5

About N'-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)butane-1,4-diamine

N'-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)butane-1,4-diamine (PubChem CID 86636617) has the molecular formula C10H14ClN5 and a molecular weight of 239.71 g/mol. Its IUPAC name is N'-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)butane-1,4-diamine.

Molecular Properties

Compound NameN'-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)butane-1,4-diamine
PubChem CID86636617
Molecular FormulaC10H14ClN5
Molecular Weight239.71 g/mol
Exact Mass239.09
IUPAC NameN'-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)butane-1,4-diamine
SMILESNCCCCNc1nc(Cl)nc2[nH]ccc12
InChIInChI=1S/C10H14ClN5/c11-10-15-8(13-5-2-1-4-12)7-3-6-14-9(7)16-10/h3,6H,1-2,4-5,12H2,(H2,13,14,15,16)
InChIKeyISBWMJFVHPZWGX-UHFFFAOYSA-N
XLogP1.76
TPSA79.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)butane-1,4-diamine?
The IUPAC name of N'-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)butane-1,4-diamine (CID 86636617) is N'-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)butane-1,4-diamine.
What is the SMILES notation for N'-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)butane-1,4-diamine?
The canonical SMILES for N'-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)butane-1,4-diamine is NCCCCNc1nc(Cl)nc2[nH]ccc12.
What is the InChIKey of N'-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)butane-1,4-diamine?
The InChIKey is ISBWMJFVHPZWGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5/c11-10-15-8(13-5-2-1-4-12)7-3-6-14-9(7)16-10/h3,6H,1-2,4-5,12H2,(H2,13,14,15,16).
What are the key properties of N'-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)butane-1,4-diamine?
N'-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)butane-1,4-diamine has a molecular weight of 239.71 g/mol, XLogP of 1.76, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)butane-1,4-diamine is sourced from PubChem (CID 86636617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).