(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide

C23H32N12O2 — CID 59436405

IUPAC(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)Nc2cnccn2)N(c2nc(NCCN(C)C)nc(Nc3cc(C4CC4)[nH]n3)n2)C1
InChIInChI=1S/C23H32N12O2/c1-34(2)9-8-26-21-29-22(28-18-11-16(32-33-18)14-4-5-14)31-23(30-21)35-13-15(37-3)10-17(35)20(36)27-19-12-24-6-7-25-19/h6-7,11-12,14-15,17H,4-5,8-10,13H2,1-3H3,(H,25,27,36)(H3,26,28,29,30,31,32,33)/t15-,17-/m0/s1
InChIKeyBUFJHZJGUDUHDK-RDJZCZTQSA-N
MW508.59 g/mol
LogP1.21
Rot. Bonds11

About (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide

(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide (PubChem CID 59436405) has the molecular formula C23H32N12O2 and a molecular weight of 508.59 g/mol. Its IUPAC name is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide
PubChem CID59436405
Molecular FormulaC23H32N12O2
Molecular Weight508.59 g/mol
Exact Mass508.28
IUPAC Name(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)Nc2cnccn2)N(c2nc(NCCN(C)C)nc(Nc3cc(C4CC4)[nH]n3)n2)C1
InChIInChI=1S/C23H32N12O2/c1-34(2)9-8-26-21-29-22(28-18-11-16(32-33-18)14-4-5-14)31-23(30-21)35-13-15(37-3)10-17(35)20(36)27-19-12-24-6-7-25-19/h6-7,11-12,14-15,17H,4-5,8-10,13H2,1-3H3,(H,25,27,36)(H3,26,28,29,30,31,32,33)/t15-,17-/m0/s1
InChIKeyBUFJHZJGUDUHDK-RDJZCZTQSA-N
XLogP1.21
TPSA162.00 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.59
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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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-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide (CID 59436405) is (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(=O)Nc2cnccn2)N(c2nc(NCCN(C)C)nc(Nc3cc(C4CC4)[nH]n3)n2)C1.
What is the InChIKey of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
The InChIKey is BUFJHZJGUDUHDK-RDJZCZTQSA-N. The full InChI is InChI=1S/C23H32N12O2/c1-34(2)9-8-26-21-29-22(28-18-11-16(32-33-18)14-4-5-14)31-23(30-21)35-13-15(37-3)10-17(35)20(36)27-19-12-24-6-7-25-19/h6-7,11-12,14-15,17H,4-5,8-10,13H2,1-3H3,(H,25,27,36)(H3,26,28,29,30,31,32,33)/t15-,17-/m0/s1.
What are the key properties of (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide?
(2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide has a molecular weight of 508.59 g/mol, XLogP of 1.21, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-[2-(dimethylamino)ethylamino]-1,3,5-triazin-2-yl]-4-methoxy-N-pyrazin-2-ylpyrrolidine-2-carboxamide is sourced from PubChem (CID 59436405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).