4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylpiperazine-1-carboxamide

C20H26N8OS — CID 122443831

IUPAC4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylpiperazine-1-carboxamide
SMILESCC1CN(C(=O)NCc2ccc(N(C)C)cc2)CCN1c1nc(N)nc2scnc12
InChIInChI=1S/C20H26N8OS/c1-13-11-27(20(29)22-10-14-4-6-15(7-5-14)26(2)3)8-9-28(13)17-16-18(30-12-23-16)25-19(21)24-17/h4-7,12-13H,8-11H2,1-3H3,(H,22,29)(H2,21,24,25)
InChIKeyNLJLOFSCLZKXCM-UHFFFAOYSA-N
MW426.55 g/mol
LogP2.15
Rot. Bonds4

About 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylpiperazine-1-carboxamide

4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylpiperazine-1-carboxamide (PubChem CID 122443831) has the molecular formula C20H26N8OS and a molecular weight of 426.55 g/mol. Its IUPAC name is 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylpiperazine-1-carboxamide
PubChem CID122443831
Molecular FormulaC20H26N8OS
Molecular Weight426.55 g/mol
Exact Mass426.20
IUPAC Name4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylpiperazine-1-carboxamide
SMILESCC1CN(C(=O)NCc2ccc(N(C)C)cc2)CCN1c1nc(N)nc2scnc12
InChIInChI=1S/C20H26N8OS/c1-13-11-27(20(29)22-10-14-4-6-15(7-5-14)26(2)3)8-9-28(13)17-16-18(30-12-23-16)25-19(21)24-17/h4-7,12-13H,8-11H2,1-3H3,(H,22,29)(H2,21,24,25)
InChIKeyNLJLOFSCLZKXCM-UHFFFAOYSA-N
XLogP2.15
TPSA103.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.55
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(imidazo[2,1-b][1,3]thiazol-5-ylmethyl)-3-methylpiperazine-1-carboxamide
CID 122443885
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-pyrimidin-2-ylpiperazine-1-carboxamide
CID 71573359
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-[2-methyl-4-(pyrrolidin-1-ylmethyl)phenyl]piperazine-1-carboxamide
CID 122443840
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 122443883
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-methoxypyrimidin-5-yl)-3-methylpiperazine-1-carboxamide
CID 122443980
(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-(2-chloro-4-methylphenyl)-3-methylpiperazine-1-carboxamide
CID 122443936
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]carbamate
CID 122443971
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-[2,4-bis(trifluoromethyl)phenyl]carbamate
CID 122444276
[(3R)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(4-methoxy-2-methylphenyl)carbamate
CID 122444202
[3-[[5-[[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazine-1-carbonyl]amino]-4-methyl-2-pyridinyl]oxy]azetidin-1-yl] tert-butyl carbonate
CID 122444013
[(3S)-4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methylpiperazin-1-yl] N-(2-chloro-4-methoxyphenyl)carbamate
CID 122444063
tert-butyl 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-2,3-dimethylpiperazine-1-carboxylate
CID 140657848

Frequently Asked Questions

What is the IUPAC name of 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylpiperazine-1-carboxamide?
The IUPAC name of 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylpiperazine-1-carboxamide (CID 122443831) is 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylpiperazine-1-carboxamide?
The canonical SMILES for 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylpiperazine-1-carboxamide is CC1CN(C(=O)NCc2ccc(N(C)C)cc2)CCN1c1nc(N)nc2scnc12.
What is the InChIKey of 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylpiperazine-1-carboxamide?
The InChIKey is NLJLOFSCLZKXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8OS/c1-13-11-27(20(29)22-10-14-4-6-15(7-5-14)26(2)3)8-9-28(13)17-16-18(30-12-23-16)25-19(21)24-17/h4-7,12-13H,8-11H2,1-3H3,(H,22,29)(H2,21,24,25).
What are the key properties of 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylpiperazine-1-carboxamide?
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylpiperazine-1-carboxamide has a molecular weight of 426.55 g/mol, XLogP of 2.15, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[[4-(dimethylamino)phenyl]methyl]-3-methylpiperazine-1-carboxamide is sourced from PubChem (CID 122443831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).