1-[[4-[2-(aminomethyl)phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-ol

C20H26N6OS — CID 58688300

IUPAC1-[[4-[2-(aminomethyl)phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESCC(O)CNc1nc(-c2cnc(NC(C)C)s2)cc(-c2ccccc2CN)n1
InChIInChI=1S/C20H26N6OS/c1-12(2)24-20-23-11-18(28-20)17-8-16(15-7-5-4-6-14(15)9-21)25-19(26-17)22-10-13(3)27/h4-8,11-13,27H,9-10,21H2,1-3H3,(H,23,24)(H,22,25,26)
InChIKeyRWUHRIYWBIQGHP-UHFFFAOYSA-N
MW398.54 g/mol
LogP3.34
Rot. Bonds8

About 1-[[4-[2-(aminomethyl)phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-ol

1-[[4-[2-(aminomethyl)phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-ol (PubChem CID 58688300) has the molecular formula C20H26N6OS and a molecular weight of 398.54 g/mol. Its IUPAC name is 1-[[4-[2-(aminomethyl)phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name1-[[4-[2-(aminomethyl)phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-ol
PubChem CID58688300
Molecular FormulaC20H26N6OS
Molecular Weight398.54 g/mol
Exact Mass398.19
IUPAC Name1-[[4-[2-(aminomethyl)phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-ol
SMILESCC(O)CNc1nc(-c2cnc(NC(C)C)s2)cc(-c2ccccc2CN)n1
InChIInChI=1S/C20H26N6OS/c1-12(2)24-20-23-11-18(28-20)17-8-16(15-7-5-4-6-14(15)9-21)25-19(26-17)22-10-13(3)27/h4-8,11-13,27H,9-10,21H2,1-3H3,(H,23,24)(H,22,25,26)
InChIKeyRWUHRIYWBIQGHP-UHFFFAOYSA-N
XLogP3.34
TPSA108.98 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.54
LogP ≤ 53.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[4-[2-(aminomethyl)phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-ol?
The IUPAC name of 1-[[4-[2-(aminomethyl)phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-ol (CID 58688300) is 1-[[4-[2-(aminomethyl)phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-ol.
What is the SMILES notation for 1-[[4-[2-(aminomethyl)phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-ol?
The canonical SMILES for 1-[[4-[2-(aminomethyl)phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-ol is CC(O)CNc1nc(-c2cnc(NC(C)C)s2)cc(-c2ccccc2CN)n1.
What is the InChIKey of 1-[[4-[2-(aminomethyl)phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-ol?
The InChIKey is RWUHRIYWBIQGHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N6OS/c1-12(2)24-20-23-11-18(28-20)17-8-16(15-7-5-4-6-14(15)9-21)25-19(26-17)22-10-13(3)27/h4-8,11-13,27H,9-10,21H2,1-3H3,(H,23,24)(H,22,25,26).
What are the key properties of 1-[[4-[2-(aminomethyl)phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-ol?
1-[[4-[2-(aminomethyl)phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-ol has a molecular weight of 398.54 g/mol, XLogP of 3.34, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[2-(aminomethyl)phenyl]-6-[2-(propan-2-ylamino)-1,3-thiazol-5-yl]pyrimidin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 58688300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).