N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide

C22H30N8OS — CID 59352906

IUPACN-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(/N=C(N)/C=C(/C)N)cc(N3CC[C@H](NC)C3)n2)cc1
InChIInChI=1S/C22H30N8OS/c1-4-21(31)26-15-5-7-17(8-6-15)32-22-28-19(27-18(24)11-14(2)23)12-20(29-22)30-10-9-16(13-30)25-3/h5-8,11-12,16,25H,4,9-10,13,23H2,1-3H3,(H,26,31)(H2,24,27,28,29)/b14-11-/t16-/m0/s1
InChIKeyZGFHYDLZGVJQEA-QBOMHBFWSA-N
MW454.60 g/mol
LogP2.63
Rot. Bonds8

About N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide

N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide (PubChem CID 59352906) has the molecular formula C22H30N8OS and a molecular weight of 454.60 g/mol. Its IUPAC name is N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide.

Molecular Properties

Compound NameN-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide
PubChem CID59352906
Molecular FormulaC22H30N8OS
Molecular Weight454.60 g/mol
Exact Mass454.23
IUPAC NameN-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide
SMILESCCC(=O)Nc1ccc(Sc2nc(/N=C(N)/C=C(/C)N)cc(N3CC[C@H](NC)C3)n2)cc1
InChIInChI=1S/C22H30N8OS/c1-4-21(31)26-15-5-7-17(8-6-15)32-22-28-19(27-18(24)11-14(2)23)12-20(29-22)30-10-9-16(13-30)25-3/h5-8,11-12,16,25H,4,9-10,13,23H2,1-3H3,(H,26,31)(H2,24,27,28,29)/b14-11-/t16-/m0/s1
InChIKeyZGFHYDLZGVJQEA-QBOMHBFWSA-N
XLogP2.63
TPSA134.55 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The IUPAC name of N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide (CID 59352906) is N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide.
What is the SMILES notation for N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The canonical SMILES for N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide is CCC(=O)Nc1ccc(Sc2nc(/N=C(N)/C=C(/C)N)cc(N3CC[C@H](NC)C3)n2)cc1.
What is the InChIKey of N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide?
The InChIKey is ZGFHYDLZGVJQEA-QBOMHBFWSA-N. The full InChI is InChI=1S/C22H30N8OS/c1-4-21(31)26-15-5-7-17(8-6-15)32-22-28-19(27-18(24)11-14(2)23)12-20(29-22)30-10-9-16(13-30)25-3/h5-8,11-12,16,25H,4,9-10,13,23H2,1-3H3,(H,26,31)(H2,24,27,28,29)/b14-11-/t16-/m0/s1.
What are the key properties of N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide?
N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide has a molecular weight of 454.60 g/mol, XLogP of 2.63, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[(Z)-[(Z)-1,3-diaminobut-2-enylidene]amino]-6-[(3S)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-yl]sulfanylphenyl]propanamide is sourced from PubChem (CID 59352906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).