2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(1,3-benzothiazol-7-ylamino)pyrimidine-5-carboxamide

C16H19N7O2S — CID 59199541

IUPAC2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(1,3-benzothiazol-7-ylamino)pyrimidine-5-carboxamide
SMILESCOC[C@H](N)CNc1ncc(C(N)=O)c(Nc2cccc3ncsc23)n1
InChIInChI=1S/C16H19N7O2S/c1-25-7-9(17)5-19-16-20-6-10(14(18)24)15(23-16)22-12-4-2-3-11-13(12)26-8-21-11/h2-4,6,8-9H,5,7,17H2,1H3,(H2,18,24)(H2,19,20,22,23)/t9-/m1/s1
InChIKeyDDNWXWNBWMTMLR-SECBINFHSA-N
MW373.44 g/mol
LogP1.31
Rot. Bonds8

About 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(1,3-benzothiazol-7-ylamino)pyrimidine-5-carboxamide

2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(1,3-benzothiazol-7-ylamino)pyrimidine-5-carboxamide (PubChem CID 59199541) has the molecular formula C16H19N7O2S and a molecular weight of 373.44 g/mol. Its IUPAC name is 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(1,3-benzothiazol-7-ylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(1,3-benzothiazol-7-ylamino)pyrimidine-5-carboxamide
PubChem CID59199541
Molecular FormulaC16H19N7O2S
Molecular Weight373.44 g/mol
Exact Mass373.13
IUPAC Name2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(1,3-benzothiazol-7-ylamino)pyrimidine-5-carboxamide
SMILESCOC[C@H](N)CNc1ncc(C(N)=O)c(Nc2cccc3ncsc23)n1
InChIInChI=1S/C16H19N7O2S/c1-25-7-9(17)5-19-16-20-6-10(14(18)24)15(23-16)22-12-4-2-3-11-13(12)26-8-21-11/h2-4,6,8-9H,5,7,17H2,1H3,(H2,18,24)(H2,19,20,22,23)/t9-/m1/s1
InChIKeyDDNWXWNBWMTMLR-SECBINFHSA-N
XLogP1.31
TPSA141.07 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.31
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(1,3-benzothiazol-7-ylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(1,3-benzothiazol-7-ylamino)pyrimidine-5-carboxamide (CID 59199541) is 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(1,3-benzothiazol-7-ylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(1,3-benzothiazol-7-ylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(1,3-benzothiazol-7-ylamino)pyrimidine-5-carboxamide is COC[C@H](N)CNc1ncc(C(N)=O)c(Nc2cccc3ncsc23)n1.
What is the InChIKey of 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(1,3-benzothiazol-7-ylamino)pyrimidine-5-carboxamide?
The InChIKey is DDNWXWNBWMTMLR-SECBINFHSA-N. The full InChI is InChI=1S/C16H19N7O2S/c1-25-7-9(17)5-19-16-20-6-10(14(18)24)15(23-16)22-12-4-2-3-11-13(12)26-8-21-11/h2-4,6,8-9H,5,7,17H2,1H3,(H2,18,24)(H2,19,20,22,23)/t9-/m1/s1.
What are the key properties of 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(1,3-benzothiazol-7-ylamino)pyrimidine-5-carboxamide?
2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(1,3-benzothiazol-7-ylamino)pyrimidine-5-carboxamide has a molecular weight of 373.44 g/mol, XLogP of 1.31, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-amino-3-methoxypropyl]amino]-4-(1,3-benzothiazol-7-ylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 59199541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).