N-[2-[[6-[[5-[(E)-1-iminopent-2-en-3-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]-2-(methylamino)propanamide

C20H30N8OS — CID 155589657

IUPACN-[2-[[6-[[5-[(E)-1-iminopent-2-en-3-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]-2-(methylamino)propanamide
SMILES[H]/N=C/C=C(\CC)c1cnc(Nc2cc(N(C)CCNC(=O)C(C)NC)nc(C)n2)s1
InChIInChI=1S/C20H30N8OS/c1-6-15(7-8-21)16-12-24-20(30-16)27-17-11-18(26-14(3)25-17)28(5)10-9-23-19(29)13(2)22-4/h7-8,11-13,21-22H,6,9-10H2,1-5H3,(H,23,29)(H,24,25,26,27)/b15-7+,21-8+
InChIKeyMCJJLKCEQMMFOQ-PMCSEKKJSA-N
MW430.58 g/mol
LogP2.59
Rot. Bonds11

About N-[2-[[6-[[5-[(E)-1-iminopent-2-en-3-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]-2-(methylamino)propanamide

N-[2-[[6-[[5-[(E)-1-iminopent-2-en-3-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]-2-(methylamino)propanamide (PubChem CID 155589657) has the molecular formula C20H30N8OS and a molecular weight of 430.58 g/mol. Its IUPAC name is N-[2-[[6-[[5-[(E)-1-iminopent-2-en-3-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[2-[[6-[[5-[(E)-1-iminopent-2-en-3-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]-2-(methylamino)propanamide
PubChem CID155589657
Molecular FormulaC20H30N8OS
Molecular Weight430.58 g/mol
Exact Mass430.23
IUPAC NameN-[2-[[6-[[5-[(E)-1-iminopent-2-en-3-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]-2-(methylamino)propanamide
SMILES[H]/N=C/C=C(\CC)c1cnc(Nc2cc(N(C)CCNC(=O)C(C)NC)nc(C)n2)s1
InChIInChI=1S/C20H30N8OS/c1-6-15(7-8-21)16-12-24-20(30-16)27-17-11-18(26-14(3)25-17)28(5)10-9-23-19(29)13(2)22-4/h7-8,11-13,21-22H,6,9-10H2,1-5H3,(H,23,29)(H,24,25,26,27)/b15-7+,21-8+
InChIKeyMCJJLKCEQMMFOQ-PMCSEKKJSA-N
XLogP2.59
TPSA118.92 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.58
LogP ≤ 52.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[2-[[6-[[5-[(E)-1-iminopent-2-en-3-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]-2-(methylamino)propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[[5-[(E)-1-iminopent-2-en-3-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]-2-(methylamino)propanamide?
The IUPAC name of N-[2-[[6-[[5-[(E)-1-iminopent-2-en-3-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]-2-(methylamino)propanamide (CID 155589657) is N-[2-[[6-[[5-[(E)-1-iminopent-2-en-3-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[2-[[6-[[5-[(E)-1-iminopent-2-en-3-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[2-[[6-[[5-[(E)-1-iminopent-2-en-3-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]-2-(methylamino)propanamide is [H]/N=C/C=C(\CC)c1cnc(Nc2cc(N(C)CCNC(=O)C(C)NC)nc(C)n2)s1.
What is the InChIKey of N-[2-[[6-[[5-[(E)-1-iminopent-2-en-3-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]-2-(methylamino)propanamide?
The InChIKey is MCJJLKCEQMMFOQ-PMCSEKKJSA-N. The full InChI is InChI=1S/C20H30N8OS/c1-6-15(7-8-21)16-12-24-20(30-16)27-17-11-18(26-14(3)25-17)28(5)10-9-23-19(29)13(2)22-4/h7-8,11-13,21-22H,6,9-10H2,1-5H3,(H,23,29)(H,24,25,26,27)/b15-7+,21-8+.
What are the key properties of N-[2-[[6-[[5-[(E)-1-iminopent-2-en-3-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]-2-(methylamino)propanamide?
N-[2-[[6-[[5-[(E)-1-iminopent-2-en-3-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]-2-(methylamino)propanamide has a molecular weight of 430.58 g/mol, XLogP of 2.59, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[[5-[(E)-1-iminopent-2-en-3-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]-methylamino]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 155589657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).