[5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone

C27H25N7O — CID 165414606

IUPAC[5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1Cc2ccc(-c3nccc(Nc4ccc(C5CNNC5)cc4)n3)cc2C1
InChIInChI=1S/C27H25N7O/c35-27(20-2-1-10-28-13-20)34-16-21-4-3-19(12-22(21)17-34)26-29-11-9-25(33-26)32-24-7-5-18(6-8-24)23-14-30-31-15-23/h1-13,23,30-31H,14-17H2,(H,29,32,33)
InChIKeyDNRJDGVJDQJXIF-UHFFFAOYSA-N
MW463.55 g/mol
LogP3.63
Rot. Bonds5

About [5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone

[5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone (PubChem CID 165414606) has the molecular formula C27H25N7O and a molecular weight of 463.55 g/mol. Its IUPAC name is [5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone.

Molecular Properties

Compound Name[5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone
PubChem CID165414606
Molecular FormulaC27H25N7O
Molecular Weight463.55 g/mol
Exact Mass463.21
IUPAC Name[5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone
SMILESO=C(c1cccnc1)N1Cc2ccc(-c3nccc(Nc4ccc(C5CNNC5)cc4)n3)cc2C1
InChIInChI=1S/C27H25N7O/c35-27(20-2-1-10-28-13-20)34-16-21-4-3-19(12-22(21)17-34)26-29-11-9-25(33-26)32-24-7-5-18(6-8-24)23-14-30-31-15-23/h1-13,23,30-31H,14-17H2,(H,29,32,33)
InChIKeyDNRJDGVJDQJXIF-UHFFFAOYSA-N
XLogP3.63
TPSA95.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.55
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone?
The IUPAC name of [5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone (CID 165414606) is [5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone.
What is the SMILES notation for [5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone?
The canonical SMILES for [5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone is O=C(c1cccnc1)N1Cc2ccc(-c3nccc(Nc4ccc(C5CNNC5)cc4)n3)cc2C1.
What is the InChIKey of [5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone?
The InChIKey is DNRJDGVJDQJXIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N7O/c35-27(20-2-1-10-28-13-20)34-16-21-4-3-19(12-22(21)17-34)26-29-11-9-25(33-26)32-24-7-5-18(6-8-24)23-14-30-31-15-23/h1-13,23,30-31H,14-17H2,(H,29,32,33).
What are the key properties of [5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone?
[5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone has a molecular weight of 463.55 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[4-(4-pyrazolidin-4-ylanilino)pyrimidin-2-yl]-1,3-dihydroisoindol-2-yl]-pyridin-3-ylmethanone is sourced from PubChem (CID 165414606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).