(2S,4S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-methoxypyrrolidine-2-carboxamide

C27H40N10O3 — CID 59436355

IUPAC(2S,4S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCN(C3CC3)C2)N(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3CCOCC3)n2)C1
InChIInChI=1S/C27H40N10O3/c1-39-20-13-22(24(38)28-18-3-2-8-36(15-18)19-6-7-19)37(16-20)27-31-25(29-23-14-21(33-34-23)17-4-5-17)30-26(32-27)35-9-11-40-12-10-35/h14,17-20,22H,2-13,15-16H2,1H3,(H,28,38)(H2,29,30,31,32,33,34)/t18-,20+,22+/m1/s1
InChIKeyHJNMVAAITJJSMC-CBQOVEMMSA-N
MW552.68 g/mol
LogP1.39
Rot. Bonds9

About (2S,4S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-methoxypyrrolidine-2-carboxamide

(2S,4S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-methoxypyrrolidine-2-carboxamide (PubChem CID 59436355) has the molecular formula C27H40N10O3 and a molecular weight of 552.68 g/mol. Its IUPAC name is (2S,4S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-methoxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-methoxypyrrolidine-2-carboxamide
PubChem CID59436355
Molecular FormulaC27H40N10O3
Molecular Weight552.68 g/mol
Exact Mass552.33
IUPAC Name(2S,4S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-methoxypyrrolidine-2-carboxamide
SMILESCO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCN(C3CC3)C2)N(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3CCOCC3)n2)C1
InChIInChI=1S/C27H40N10O3/c1-39-20-13-22(24(38)28-18-3-2-8-36(15-18)19-6-7-19)37(16-20)27-31-25(29-23-14-21(33-34-23)17-4-5-17)30-26(32-27)35-9-11-40-12-10-35/h14,17-20,22H,2-13,15-16H2,1H3,(H,28,38)(H2,29,30,31,32,33,34)/t18-,20+,22+/m1/s1
InChIKeyHJNMVAAITJJSMC-CBQOVEMMSA-N
XLogP1.39
TPSA136.66 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 51.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze (2S,4S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-methoxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-methoxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-methoxypyrrolidine-2-carboxamide (CID 59436355) is (2S,4S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-methoxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-methoxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-methoxypyrrolidine-2-carboxamide is CO[C@H]1C[C@@H](C(=O)N[C@@H]2CCCN(C3CC3)C2)N(c2nc(Nc3cc(C4CC4)[nH]n3)nc(N3CCOCC3)n2)C1.
What is the InChIKey of (2S,4S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-methoxypyrrolidine-2-carboxamide?
The InChIKey is HJNMVAAITJJSMC-CBQOVEMMSA-N. The full InChI is InChI=1S/C27H40N10O3/c1-39-20-13-22(24(38)28-18-3-2-8-36(15-18)19-6-7-19)37(16-20)27-31-25(29-23-14-21(33-34-23)17-4-5-17)30-26(32-27)35-9-11-40-12-10-35/h14,17-20,22H,2-13,15-16H2,1H3,(H,28,38)(H2,29,30,31,32,33,34)/t18-,20+,22+/m1/s1.
What are the key properties of (2S,4S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-methoxypyrrolidine-2-carboxamide?
(2S,4S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-methoxypyrrolidine-2-carboxamide has a molecular weight of 552.68 g/mol, XLogP of 1.39, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-N-[(3R)-1-cyclopropylpiperidin-3-yl]-1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-morpholin-4-yl-1,3,5-triazin-2-yl]-4-methoxypyrrolidine-2-carboxamide is sourced from PubChem (CID 59436355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).