(2S)-2-(methylamino)-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide

C19H28N8OS — CID 90052936

IUPAC(2S)-2-(methylamino)-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide
SMILESCCCNc1nc(Nc2nnc(C)s2)ncc1C#CCCCNC(=O)[C@H](C)NC
InChIInChI=1S/C19H28N8OS/c1-5-10-21-16-15(9-7-6-8-11-22-17(28)13(2)20-4)12-23-18(24-16)25-19-27-26-14(3)29-19/h12-13,20H,5-6,8,10-11H2,1-4H3,(H,22,28)(H2,21,23,24,25,27)/t13-/m0/s1
InChIKeyDTEHYHXGTUMZIX-ZDUSSCGKSA-N
MW416.56 g/mol
LogP2.06
Rot. Bonds10

About (2S)-2-(methylamino)-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide

(2S)-2-(methylamino)-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide (PubChem CID 90052936) has the molecular formula C19H28N8OS and a molecular weight of 416.56 g/mol. Its IUPAC name is (2S)-2-(methylamino)-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(methylamino)-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide
PubChem CID90052936
Molecular FormulaC19H28N8OS
Molecular Weight416.56 g/mol
Exact Mass416.21
IUPAC Name(2S)-2-(methylamino)-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide
SMILESCCCNc1nc(Nc2nnc(C)s2)ncc1C#CCCCNC(=O)[C@H](C)NC
InChIInChI=1S/C19H28N8OS/c1-5-10-21-16-15(9-7-6-8-11-22-17(28)13(2)20-4)12-23-18(24-16)25-19-27-26-14(3)29-19/h12-13,20H,5-6,8,10-11H2,1-4H3,(H,22,28)(H2,21,23,24,25,27)/t13-/m0/s1
InChIKeyDTEHYHXGTUMZIX-ZDUSSCGKSA-N
XLogP2.06
TPSA116.75 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 52.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(methylamino)-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide?
The IUPAC name of (2S)-2-(methylamino)-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide (CID 90052936) is (2S)-2-(methylamino)-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide.
What is the SMILES notation for (2S)-2-(methylamino)-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide?
The canonical SMILES for (2S)-2-(methylamino)-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide is CCCNc1nc(Nc2nnc(C)s2)ncc1C#CCCCNC(=O)[C@H](C)NC.
What is the InChIKey of (2S)-2-(methylamino)-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide?
The InChIKey is DTEHYHXGTUMZIX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H28N8OS/c1-5-10-21-16-15(9-7-6-8-11-22-17(28)13(2)20-4)12-23-18(24-16)25-19-27-26-14(3)29-19/h12-13,20H,5-6,8,10-11H2,1-4H3,(H,22,28)(H2,21,23,24,25,27)/t13-/m0/s1.
What are the key properties of (2S)-2-(methylamino)-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide?
(2S)-2-(methylamino)-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide has a molecular weight of 416.56 g/mol, XLogP of 2.06, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(methylamino)-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]propanamide is sourced from PubChem (CID 90052936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).