2-[1-[[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]ethyl]-N-(N'-methylcarbamimidoyl)-1,3-thiazole-5-carboxamide

C18H25N9O2S — CID 89210577

IUPAC2-[1-[[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]ethyl]-N-(N'-methylcarbamimidoyl)-1,3-thiazole-5-carboxamide
SMILESC/N=C(\N)NC(=O)c1cnc(C(C)NC(=O)c2ncnc(N)c2CN2CCCC2)s1
InChIInChI=1S/C18H25N9O2S/c1-10(17-22-7-12(30-17)15(28)26-18(20)21-2)25-16(29)13-11(14(19)24-9-23-13)8-27-5-3-4-6-27/h7,9-10H,3-6,8H2,1-2H3,(H,25,29)(H2,19,23,24)(H3,20,21,26,28)
InChIKeyHQQVCRVEMQMWBF-UHFFFAOYSA-N
MW431.53 g/mol
LogP0.28
Rot. Bonds6

About 2-[1-[[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]ethyl]-N-(N'-methylcarbamimidoyl)-1,3-thiazole-5-carboxamide

2-[1-[[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]ethyl]-N-(N'-methylcarbamimidoyl)-1,3-thiazole-5-carboxamide (PubChem CID 89210577) has the molecular formula C18H25N9O2S and a molecular weight of 431.53 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]ethyl]-N-(N'-methylcarbamimidoyl)-1,3-thiazole-5-carboxamide.

Molecular Properties

Compound Name2-[1-[[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]ethyl]-N-(N'-methylcarbamimidoyl)-1,3-thiazole-5-carboxamide
PubChem CID89210577
Molecular FormulaC18H25N9O2S
Molecular Weight431.53 g/mol
Exact Mass431.19
IUPAC Name2-[1-[[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]ethyl]-N-(N'-methylcarbamimidoyl)-1,3-thiazole-5-carboxamide
SMILESC/N=C(\N)NC(=O)c1cnc(C(C)NC(=O)c2ncnc(N)c2CN2CCCC2)s1
InChIInChI=1S/C18H25N9O2S/c1-10(17-22-7-12(30-17)15(28)26-18(20)21-2)25-16(29)13-11(14(19)24-9-23-13)8-27-5-3-4-6-27/h7,9-10H,3-6,8H2,1-2H3,(H,25,29)(H2,19,23,24)(H3,20,21,26,28)
InChIKeyHQQVCRVEMQMWBF-UHFFFAOYSA-N
XLogP0.28
TPSA164.51 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.53
LogP ≤ 50.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]ethyl]-N-(N'-methylcarbamimidoyl)-1,3-thiazole-5-carboxamide?
The IUPAC name of 2-[1-[[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]ethyl]-N-(N'-methylcarbamimidoyl)-1,3-thiazole-5-carboxamide (CID 89210577) is 2-[1-[[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]ethyl]-N-(N'-methylcarbamimidoyl)-1,3-thiazole-5-carboxamide.
What is the SMILES notation for 2-[1-[[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]ethyl]-N-(N'-methylcarbamimidoyl)-1,3-thiazole-5-carboxamide?
The canonical SMILES for 2-[1-[[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]ethyl]-N-(N'-methylcarbamimidoyl)-1,3-thiazole-5-carboxamide is C/N=C(\N)NC(=O)c1cnc(C(C)NC(=O)c2ncnc(N)c2CN2CCCC2)s1.
What is the InChIKey of 2-[1-[[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]ethyl]-N-(N'-methylcarbamimidoyl)-1,3-thiazole-5-carboxamide?
The InChIKey is HQQVCRVEMQMWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N9O2S/c1-10(17-22-7-12(30-17)15(28)26-18(20)21-2)25-16(29)13-11(14(19)24-9-23-13)8-27-5-3-4-6-27/h7,9-10H,3-6,8H2,1-2H3,(H,25,29)(H2,19,23,24)(H3,20,21,26,28).
What are the key properties of 2-[1-[[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]ethyl]-N-(N'-methylcarbamimidoyl)-1,3-thiazole-5-carboxamide?
2-[1-[[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]ethyl]-N-(N'-methylcarbamimidoyl)-1,3-thiazole-5-carboxamide has a molecular weight of 431.53 g/mol, XLogP of 0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-amino-5-(pyrrolidin-1-ylmethyl)pyrimidine-4-carbonyl]amino]ethyl]-N-(N'-methylcarbamimidoyl)-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 89210577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).