N-[(2S)-3-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide

C17H23N7O3S — CID 118611077

IUPACN-[(2S)-3-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
SMILESNc1nc2c(s1)CCN(C[C@@H](O)CNC(=O)c1cc(NC3COC3)ncn1)C2
InChIInChI=1S/C17H23N7O3S/c18-17-23-13-6-24(2-1-14(13)28-17)5-11(25)4-19-16(26)12-3-15(21-9-20-12)22-10-7-27-8-10/h3,9-11,25H,1-2,4-8H2,(H2,18,23)(H,19,26)(H,20,21,22)/t11-/m0/s1
InChIKeyBVCBNISEFMKUOJ-NSHDSACASA-N
MW405.48 g/mol
LogP-0.52
Rot. Bonds7

About N-[(2S)-3-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide

N-[(2S)-3-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide (PubChem CID 118611077) has the molecular formula C17H23N7O3S and a molecular weight of 405.48 g/mol. Its IUPAC name is N-[(2S)-3-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
PubChem CID118611077
Molecular FormulaC17H23N7O3S
Molecular Weight405.48 g/mol
Exact Mass405.16
IUPAC NameN-[(2S)-3-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide
SMILESNc1nc2c(s1)CCN(C[C@@H](O)CNC(=O)c1cc(NC3COC3)ncn1)C2
InChIInChI=1S/C17H23N7O3S/c18-17-23-13-6-24(2-1-14(13)28-17)5-11(25)4-19-16(26)12-3-15(21-9-20-12)22-10-7-27-8-10/h3,9-11,25H,1-2,4-8H2,(H2,18,23)(H,19,26)(H,20,21,22)/t11-/m0/s1
InChIKeyBVCBNISEFMKUOJ-NSHDSACASA-N
XLogP-0.52
TPSA138.52 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze N-[(2S)-3-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?
The IUPAC name of N-[(2S)-3-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide (CID 118611077) is N-[(2S)-3-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide is Nc1nc2c(s1)CCN(C[C@@H](O)CNC(=O)c1cc(NC3COC3)ncn1)C2.
What is the InChIKey of N-[(2S)-3-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?
The InChIKey is BVCBNISEFMKUOJ-NSHDSACASA-N. The full InChI is InChI=1S/C17H23N7O3S/c18-17-23-13-6-24(2-1-14(13)28-17)5-11(25)4-19-16(26)12-3-15(21-9-20-12)22-10-7-27-8-10/h3,9-11,25H,1-2,4-8H2,(H2,18,23)(H,19,26)(H,20,21,22)/t11-/m0/s1.
What are the key properties of N-[(2S)-3-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide?
N-[(2S)-3-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide has a molecular weight of 405.48 g/mol, XLogP of -0.52, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(2-amino-6,7-dihydro-4H-[1,3]thiazolo[4,5-c]pyridin-5-yl)-2-hydroxypropyl]-6-(oxetan-3-ylamino)pyrimidine-4-carboxamide is sourced from PubChem (CID 118611077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).