(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]but-3-enamide

C26H37N9O2S — CID 163810556

IUPAC(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]but-3-enamide
SMILESC=C[C@@H](C(=O)NCCCC#Cc1cnc(Nc2nnc(C)s2)nc1NCCC)N(C)C(=O)/C=C/CN(C)C
InChIInChI=1S/C26H37N9O2S/c1-7-15-27-23-20(18-29-25(30-23)31-26-33-32-19(3)38-26)13-10-9-11-16-28-24(37)21(8-2)35(6)22(36)14-12-17-34(4)5/h8,12,14,18,21H,2,7,9,11,15-17H2,1,3-6H3,(H,28,37)(H2,27,29,30,31,33)/b14-12+/t21-/m0/s1
InChIKeyNMWBNQPFGQFQFI-OSJHKOOESA-N
MW539.71 g/mol
LogP2.58
Rot. Bonds14

About (2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]but-3-enamide

(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]but-3-enamide (PubChem CID 163810556) has the molecular formula C26H37N9O2S and a molecular weight of 539.71 g/mol. Its IUPAC name is (2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]but-3-enamide.

Molecular Properties

Compound Name(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]but-3-enamide
PubChem CID163810556
Molecular FormulaC26H37N9O2S
Molecular Weight539.71 g/mol
Exact Mass539.28
IUPAC Name(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]but-3-enamide
SMILESC=C[C@@H](C(=O)NCCCC#Cc1cnc(Nc2nnc(C)s2)nc1NCCC)N(C)C(=O)/C=C/CN(C)C
InChIInChI=1S/C26H37N9O2S/c1-7-15-27-23-20(18-29-25(30-23)31-26-33-32-19(3)38-26)13-10-9-11-16-28-24(37)21(8-2)35(6)22(36)14-12-17-34(4)5/h8,12,14,18,21H,2,7,9,11,15-17H2,1,3-6H3,(H,28,37)(H2,27,29,30,31,33)/b14-12+/t21-/m0/s1
InChIKeyNMWBNQPFGQFQFI-OSJHKOOESA-N
XLogP2.58
TPSA128.27 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.71
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]but-3-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]but-3-enamide?
The IUPAC name of (2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]but-3-enamide (CID 163810556) is (2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]but-3-enamide.
What is the SMILES notation for (2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]but-3-enamide?
The canonical SMILES for (2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]but-3-enamide is C=C[C@@H](C(=O)NCCCC#Cc1cnc(Nc2nnc(C)s2)nc1NCCC)N(C)C(=O)/C=C/CN(C)C.
What is the InChIKey of (2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]but-3-enamide?
The InChIKey is NMWBNQPFGQFQFI-OSJHKOOESA-N. The full InChI is InChI=1S/C26H37N9O2S/c1-7-15-27-23-20(18-29-25(30-23)31-26-33-32-19(3)38-26)13-10-9-11-16-28-24(37)21(8-2)35(6)22(36)14-12-17-34(4)5/h8,12,14,18,21H,2,7,9,11,15-17H2,1,3-6H3,(H,28,37)(H2,27,29,30,31,33)/b14-12+/t21-/m0/s1.
What are the key properties of (2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]but-3-enamide?
(2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]but-3-enamide has a molecular weight of 539.71 g/mol, XLogP of 2.58, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(E)-4-(dimethylamino)but-2-enoyl]-methylamino]-N-[5-[2-[(5-methyl-1,3,4-thiadiazol-2-yl)amino]-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]but-3-enamide is sourced from PubChem (CID 163810556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).