(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one

C21H23N5OS — CID 59387230

IUPAC(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3c(-c4ccsc4)nn(CC4CC4)c3c2)N=C1N
InChIInChI=1S/C21H23N5OS/c1-21(10-18(27)25(2)20(22)23-21)15-5-6-16-17(9-15)26(11-13-3-4-13)24-19(16)14-7-8-28-12-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H2,22,23)/t21-/m0/s1
InChIKeyIKPZQTPTPXZWJA-NRFANRHFSA-N
MW393.52 g/mol
LogP3.57
Rot. Bonds4

About (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one

(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one (PubChem CID 59387230) has the molecular formula C21H23N5OS and a molecular weight of 393.52 g/mol. Its IUPAC name is (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one.

Molecular Properties

Compound Name(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one
PubChem CID59387230
Molecular FormulaC21H23N5OS
Molecular Weight393.52 g/mol
Exact Mass393.16
IUPAC Name(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one
SMILESCN1C(=O)C[C@@](C)(c2ccc3c(-c4ccsc4)nn(CC4CC4)c3c2)N=C1N
InChIInChI=1S/C21H23N5OS/c1-21(10-18(27)25(2)20(22)23-21)15-5-6-16-17(9-15)26(11-13-3-4-13)24-19(16)14-7-8-28-12-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H2,22,23)/t21-/m0/s1
InChIKeyIKPZQTPTPXZWJA-NRFANRHFSA-N
XLogP3.57
TPSA76.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.52
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The IUPAC name of (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one (CID 59387230) is (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one.
What is the SMILES notation for (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The canonical SMILES for (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one is CN1C(=O)C[C@@](C)(c2ccc3c(-c4ccsc4)nn(CC4CC4)c3c2)N=C1N.
What is the InChIKey of (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
The InChIKey is IKPZQTPTPXZWJA-NRFANRHFSA-N. The full InChI is InChI=1S/C21H23N5OS/c1-21(10-18(27)25(2)20(22)23-21)15-5-6-16-17(9-15)26(11-13-3-4-13)24-19(16)14-7-8-28-12-14/h5-9,12-13H,3-4,10-11H2,1-2H3,(H2,22,23)/t21-/m0/s1.
What are the key properties of (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one?
(6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one has a molecular weight of 393.52 g/mol, XLogP of 3.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-2-amino-6-[1-(cyclopropylmethyl)-3-thiophen-3-ylindazol-6-yl]-3,6-dimethyl-5H-pyrimidin-4-one is sourced from PubChem (CID 59387230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).