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4-(cyclopentylamino)-2-[4-(1,1-dioxothiazinan-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

C22H25N7O2S — CID 155119030

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC4-(cyclopentylamino)-2-[4-(1,1-dioxothiazinan-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2nc(Nc3ccc(N4CCCCS4(=O)=O)cc3)nc(NC3CCCC3)c12
InChIInChI=1S/C22H25N7O2S/c23-13-15-14-24-20-19(15)21(25-16-5-1-2-6-16)28-22(27-20)26-17-7-9-18(10-8-17)29-11-3-4-12-32(29,30)31/h7-10,14,16H,1-6,11-12H2,(H3,24,25,26,27,28)
InChIKeyCKUNUTHFLOEIMI-UHFFFAOYSA-N
MW451.56 g/mol
LogP3.86
Rot. Bonds5

About 4-(cyclopentylamino)-2-[4-(1,1-dioxothiazinan-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile

4-(cyclopentylamino)-2-[4-(1,1-dioxothiazinan-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (PubChem CID 155119030) has the molecular formula C22H25N7O2S and a molecular weight of 451.56 g/mol. Its IUPAC name is 4-(cyclopentylamino)-2-[4-(1,1-dioxothiazinan-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-(cyclopentylamino)-2-[4-(1,1-dioxothiazinan-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
PubChem CID155119030
Molecular FormulaC22H25N7O2S
Molecular Weight451.56 g/mol
Exact Mass451.18
IUPAC Name4-(cyclopentylamino)-2-[4-(1,1-dioxothiazinan-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile
SMILESN#Cc1c[nH]c2nc(Nc3ccc(N4CCCCS4(=O)=O)cc3)nc(NC3CCCC3)c12
InChIInChI=1S/C22H25N7O2S/c23-13-15-14-24-20-19(15)21(25-16-5-1-2-6-16)28-22(27-20)26-17-7-9-18(10-8-17)29-11-3-4-12-32(29,30)31/h7-10,14,16H,1-6,11-12H2,(H3,24,25,26,27,28)
InChIKeyCKUNUTHFLOEIMI-UHFFFAOYSA-N
XLogP3.86
TPSA126.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.56
LogP ≤ 53.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopentylamino)-2-[4-(1,1-dioxothiazinan-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The IUPAC name of 4-(cyclopentylamino)-2-[4-(1,1-dioxothiazinan-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile (CID 155119030) is 4-(cyclopentylamino)-2-[4-(1,1-dioxothiazinan-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-(cyclopentylamino)-2-[4-(1,1-dioxothiazinan-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-(cyclopentylamino)-2-[4-(1,1-dioxothiazinan-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is N#Cc1c[nH]c2nc(Nc3ccc(N4CCCCS4(=O)=O)cc3)nc(NC3CCCC3)c12.
What is the InChIKey of 4-(cyclopentylamino)-2-[4-(1,1-dioxothiazinan-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
The InChIKey is CKUNUTHFLOEIMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N7O2S/c23-13-15-14-24-20-19(15)21(25-16-5-1-2-6-16)28-22(27-20)26-17-7-9-18(10-8-17)29-11-3-4-12-32(29,30)31/h7-10,14,16H,1-6,11-12H2,(H3,24,25,26,27,28).
What are the key properties of 4-(cyclopentylamino)-2-[4-(1,1-dioxothiazinan-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile?
4-(cyclopentylamino)-2-[4-(1,1-dioxothiazinan-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile has a molecular weight of 451.56 g/mol, XLogP of 3.86, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopentylamino)-2-[4-(1,1-dioxothiazinan-2-yl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonitrile is sourced from PubChem (CID 155119030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

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