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

C21H29N7OS — CID 155589653

IUPACN-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide
SMILESC=C/C=C(\C=C/C)c1cnc(Nc2cc(NCCNC(=O)C(C)NC)nc(C)n2)s1
InChIInChI=1S/C21H29N7OS/c1-6-8-16(9-7-2)17-13-25-21(30-17)28-19-12-18(26-15(4)27-19)23-10-11-24-20(29)14(3)22-5/h6-9,12-14,22H,1,10-11H2,2-5H3,(H,24,29)(H2,23,25,26,27,28)/b9-7-,16-8+
InChIKeyQTAAIIIHTTXZTC-KQGIKXCNSA-N
MW427.58 g/mol
LogP3.27
Rot. Bonds11

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

N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide (PubChem CID 155589653) has the molecular formula C21H29N7OS and a molecular weight of 427.58 g/mol. Its IUPAC name is N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide.

Molecular Properties

Compound NameN-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide
PubChem CID155589653
Molecular FormulaC21H29N7OS
Molecular Weight427.58 g/mol
Exact Mass427.22
IUPAC NameN-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide
SMILESC=C/C=C(\C=C/C)c1cnc(Nc2cc(NCCNC(=O)C(C)NC)nc(C)n2)s1
InChIInChI=1S/C21H29N7OS/c1-6-8-16(9-7-2)17-13-25-21(30-17)28-19-12-18(26-15(4)27-19)23-10-11-24-20(29)14(3)22-5/h6-9,12-14,22H,1,10-11H2,2-5H3,(H,24,29)(H2,23,25,26,27,28)/b9-7-,16-8+
InChIKeyQTAAIIIHTTXZTC-KQGIKXCNSA-N
XLogP3.27
TPSA103.86 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.58
LogP ≤ 53.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide?
The IUPAC name of N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide (CID 155589653) is N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide.
What is the SMILES notation for N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide?
The canonical SMILES for N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide is C=C/C=C(\C=C/C)c1cnc(Nc2cc(NCCNC(=O)C(C)NC)nc(C)n2)s1.
What is the InChIKey of N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide?
The InChIKey is QTAAIIIHTTXZTC-KQGIKXCNSA-N. The full InChI is InChI=1S/C21H29N7OS/c1-6-8-16(9-7-2)17-13-25-21(30-17)28-19-12-18(26-15(4)27-19)23-10-11-24-20(29)14(3)22-5/h6-9,12-14,22H,1,10-11H2,2-5H3,(H,24,29)(H2,23,25,26,27,28)/b9-7-,16-8+.
What are the key properties of N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide?
N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide has a molecular weight of 427.58 g/mol, XLogP of 3.27, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[[5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]amino]ethyl]-2-(methylamino)propanamide is sourced from PubChem (CID 155589653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).