(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-hydroxy-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

C25H35N11O3S — CID 59436367

IUPAC(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-hydroxy-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCOCCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@@H](O)C[C@@]3(C)C(=O)Nc3nccs3)n2)CC1
InChIInChI=1S/C25H35N11O3S/c1-25(20(38)28-24-26-5-12-40-24)14-17(37)15-36(25)23-30-21(27-19-13-18(32-33-19)16-3-4-16)29-22(31-23)35-8-6-34(7-9-35)10-11-39-2/h5,12-13,16-17,37H,3-4,6-11,14-15H2,1-2H3,(H,26,28,38)(H2,27,29,30,31,32,33)/t17-,25-/m0/s1
InChIKeyLETVREYKGUPKIM-GKVSMKOHSA-N
MW569.70 g/mol
LogP1.41
Rot. Bonds10

About (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-hydroxy-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide

(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-hydroxy-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (PubChem CID 59436367) has the molecular formula C25H35N11O3S and a molecular weight of 569.70 g/mol. Its IUPAC name is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-hydroxy-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-hydroxy-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
PubChem CID59436367
Molecular FormulaC25H35N11O3S
Molecular Weight569.70 g/mol
Exact Mass569.26
IUPAC Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-hydroxy-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide
SMILESCOCCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@@H](O)C[C@@]3(C)C(=O)Nc3nccs3)n2)CC1
InChIInChI=1S/C25H35N11O3S/c1-25(20(38)28-24-26-5-12-40-24)14-17(37)15-36(25)23-30-21(27-19-13-18(32-33-19)16-3-4-16)29-22(31-23)35-8-6-34(7-9-35)10-11-39-2/h5,12-13,16-17,37H,3-4,6-11,14-15H2,1-2H3,(H,26,28,38)(H2,27,29,30,31,32,33)/t17-,25-/m0/s1
InChIKeyLETVREYKGUPKIM-GKVSMKOHSA-N
XLogP1.41
TPSA160.55 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-hydroxy-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-hydroxy-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-hydroxy-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide (CID 59436367) is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-hydroxy-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-hydroxy-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-hydroxy-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is COCCN1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3C[C@@H](O)C[C@@]3(C)C(=O)Nc3nccs3)n2)CC1.
What is the InChIKey of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-hydroxy-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
The InChIKey is LETVREYKGUPKIM-GKVSMKOHSA-N. The full InChI is InChI=1S/C25H35N11O3S/c1-25(20(38)28-24-26-5-12-40-24)14-17(37)15-36(25)23-30-21(27-19-13-18(32-33-19)16-3-4-16)29-22(31-23)35-8-6-34(7-9-35)10-11-39-2/h5,12-13,16-17,37H,3-4,6-11,14-15H2,1-2H3,(H,26,28,38)(H2,27,29,30,31,32,33)/t17-,25-/m0/s1.
What are the key properties of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-hydroxy-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide?
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-hydroxy-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide has a molecular weight of 569.70 g/mol, XLogP of 1.41, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[4-(2-methoxyethyl)piperazin-1-yl]-1,3,5-triazin-2-yl]-4-hydroxy-2-methyl-N-(1,3-thiazol-2-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 59436367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).