5-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane

C20H22Cl2N8 — CID 170439657

IUPAC5-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane
SMILESClc1c[nH]c2ncnc(N3CCC4(CCNCC4)C3)c12.Clc1c[nH]c2ncncc12
InChIInChI=1S/C14H18ClN5.C6H4ClN3/c15-10-7-17-12-11(10)13(19-9-18-12)20-6-3-14(8-20)1-4-16-5-2-14;7-5-2-9-6-4(5)1-8-3-10-6/h7,9,16H,1-6,8H2,(H,17,18,19);1-3H,(H,8,9,10)
InChIKeyKNABUXPTOBJOBL-UHFFFAOYSA-N
MW445.36 g/mol
LogP3.80
Rot. Bonds1

About 5-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane

5-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane (PubChem CID 170439657) has the molecular formula C20H22Cl2N8 and a molecular weight of 445.36 g/mol. Its IUPAC name is 5-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane.

Molecular Properties

Compound Name5-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane
PubChem CID170439657
Molecular FormulaC20H22Cl2N8
Molecular Weight445.36 g/mol
Exact Mass444.13
IUPAC Name5-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane
SMILESClc1c[nH]c2ncnc(N3CCC4(CCNCC4)C3)c12.Clc1c[nH]c2ncncc12
InChIInChI=1S/C14H18ClN5.C6H4ClN3/c15-10-7-17-12-11(10)13(19-9-18-12)20-6-3-14(8-20)1-4-16-5-2-14;7-5-2-9-6-4(5)1-8-3-10-6/h7,9,16H,1-6,8H2,(H,17,18,19);1-3H,(H,8,9,10)
InChIKeyKNABUXPTOBJOBL-UHFFFAOYSA-N
XLogP3.80
TPSA98.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 5-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane?
The IUPAC name of 5-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane (CID 170439657) is 5-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane.
What is the SMILES notation for 5-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane?
The canonical SMILES for 5-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane is Clc1c[nH]c2ncnc(N3CCC4(CCNCC4)C3)c12.Clc1c[nH]c2ncncc12.
What is the InChIKey of 5-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane?
The InChIKey is KNABUXPTOBJOBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN5.C6H4ClN3/c15-10-7-17-12-11(10)13(19-9-18-12)20-6-3-14(8-20)1-4-16-5-2-14;7-5-2-9-6-4(5)1-8-3-10-6/h7,9,16H,1-6,8H2,(H,17,18,19);1-3H,(H,8,9,10).
What are the key properties of 5-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane?
5-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane has a molecular weight of 445.36 g/mol, XLogP of 3.80, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-7H-pyrrolo[2,3-d]pyrimidine;2-(5-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-2,8-diazaspiro[4.5]decane is sourced from PubChem (CID 170439657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).