[(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone

C18H20N6OS — CID 124787566

IUPAC[(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1Cc2ccnn2C[C@@H](CCNc2ncccn2)C1
InChIInChI=1S/C18H20N6OS/c25-17(16-3-1-10-26-16)23-11-14(12-24-15(13-23)5-9-22-24)4-8-21-18-19-6-2-7-20-18/h1-3,5-7,9-10,14H,4,8,11-13H2,(H,19,20,21)/t14-/m0/s1
InChIKeyCUCYYOJUOSOBTK-AWEZNQCLSA-N
MW368.47 g/mol
LogP2.51
Rot. Bonds5

About [(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone

[(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone (PubChem CID 124787566) has the molecular formula C18H20N6OS and a molecular weight of 368.47 g/mol. Its IUPAC name is [(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone
PubChem CID124787566
Molecular FormulaC18H20N6OS
Molecular Weight368.47 g/mol
Exact Mass368.14
IUPAC Name[(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)N1Cc2ccnn2C[C@@H](CCNc2ncccn2)C1
InChIInChI=1S/C18H20N6OS/c25-17(16-3-1-10-26-16)23-11-14(12-24-15(13-23)5-9-22-24)4-8-21-18-19-6-2-7-20-18/h1-3,5-7,9-10,14H,4,8,11-13H2,(H,19,20,21)/t14-/m0/s1
InChIKeyCUCYYOJUOSOBTK-AWEZNQCLSA-N
XLogP2.51
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.47
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone with MolForge

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Related Compounds

N-[2-[5-(pyridin-4-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;tris(2,2,2-trifluoroacetic acid)
CID 155860824
N-[2-[5-(cyclopentylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-7-yl]ethyl]pyrimidin-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 155839992
(5-methylthiophen-2-yl)-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 131669421
2-(furan-2-yl)-1-[7-[(pyrimidin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]ethanone
CID 133140707
1-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-2-thiophen-2-ylethanone;2,2,2-trifluoroacetic acid
CID 155832159
[1-methyl-3-[(pyrimidin-2-ylamino)methyl]-5,7-dihydro-4H-pyrazolo[5,4-c]pyridin-6-yl]-thiophen-2-ylmethanone
CID 97405024
[6-(pyridin-2-yloxymethyl)-5,6,7,9-tetrahydroimidazo[1,5-a][1,4]diazepin-8-yl]-thiophen-2-ylmethanone;2,2,2-trifluoroacetic acid
CID 155824495
[(7S)-7-(methoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-3-ylmethanone
CID 97463321
(4,5-dimethylthiophen-2-yl)-[(7S)-7-(pyrrolidin-1-ylmethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone
CID 124912292
[(7R)-7-(prop-2-enoxymethyl)-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-(1H-pyrrol-2-yl)methanone
CID 97463454
furan-3-yl-[7-[(pyridin-2-ylamino)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]methanone;2,2,2-trifluoroacetic acid
CID 155856093
[3-(2-chloroethyl)pyrrolidin-1-yl]-thiophen-2-ylmethanone
CID 114801038

Frequently Asked Questions

What is the IUPAC name of [(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone (CID 124787566) is [(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)N1Cc2ccnn2C[C@@H](CCNc2ncccn2)C1.
What is the InChIKey of [(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone?
The InChIKey is CUCYYOJUOSOBTK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H20N6OS/c25-17(16-3-1-10-26-16)23-11-14(12-24-15(13-23)5-9-22-24)4-8-21-18-19-6-2-7-20-18/h1-3,5-7,9-10,14H,4,8,11-13H2,(H,19,20,21)/t14-/m0/s1.
What are the key properties of [(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone?
[(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone has a molecular weight of 368.47 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-7-[2-(pyrimidin-2-ylamino)ethyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-5-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 124787566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).