1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-yl]-4-(pyrimidin-2-ylamino)butan-1-one

C25H32N4O3 — CID 110143408

IUPAC1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-yl]-4-(pyrimidin-2-ylamino)butan-1-one
SMILESCc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CO[C@H]21)CN(C(=O)CCCNc1ncccn1)C3
InChIInChI=1S/C25H32N4O3/c1-17-7-8-18-20(12-17)32-24(2,3)19-13-25(16-31-22(18)19)14-29(15-25)21(30)6-4-9-26-23-27-10-5-11-28-23/h5,7-8,10-12,19,22H,4,6,9,13-16H2,1-3H3,(H,26,27,28)/t19-,22+/m0/s1
InChIKeyDZGHDVPCZNTIJC-SIKLNZKXSA-N
MW436.56 g/mol
LogP3.75
Rot. Bonds5

About 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-yl]-4-(pyrimidin-2-ylamino)butan-1-one

1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-yl]-4-(pyrimidin-2-ylamino)butan-1-one (PubChem CID 110143408) has the molecular formula C25H32N4O3 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-yl]-4-(pyrimidin-2-ylamino)butan-1-one.

Molecular Properties

Compound Name1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-yl]-4-(pyrimidin-2-ylamino)butan-1-one
PubChem CID110143408
Molecular FormulaC25H32N4O3
Molecular Weight436.56 g/mol
Exact Mass436.25
IUPAC Name1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-yl]-4-(pyrimidin-2-ylamino)butan-1-one
SMILESCc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CO[C@H]21)CN(C(=O)CCCNc1ncccn1)C3
InChIInChI=1S/C25H32N4O3/c1-17-7-8-18-20(12-17)32-24(2,3)19-13-25(16-31-22(18)19)14-29(15-25)21(30)6-4-9-26-23-27-10-5-11-28-23/h5,7-8,10-12,19,22H,4,6,9,13-16H2,1-3H3,(H,26,27,28)/t19-,22+/m0/s1
InChIKeyDZGHDVPCZNTIJC-SIKLNZKXSA-N
XLogP3.75
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The IUPAC name of 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-yl]-4-(pyrimidin-2-ylamino)butan-1-one (CID 110143408) is 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-yl]-4-(pyrimidin-2-ylamino)butan-1-one.
What is the SMILES notation for 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The canonical SMILES for 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-yl]-4-(pyrimidin-2-ylamino)butan-1-one is Cc1ccc2c(c1)OC(C)(C)[C@H]1CC3(CO[C@H]21)CN(C(=O)CCCNc1ncccn1)C3.
What is the InChIKey of 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
The InChIKey is DZGHDVPCZNTIJC-SIKLNZKXSA-N. The full InChI is InChI=1S/C25H32N4O3/c1-17-7-8-18-20(12-17)32-24(2,3)19-13-25(16-31-22(18)19)14-29(15-25)21(30)6-4-9-26-23-27-10-5-11-28-23/h5,7-8,10-12,19,22H,4,6,9,13-16H2,1-3H3,(H,26,27,28)/t19-,22+/m0/s1.
What are the key properties of 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-yl]-4-(pyrimidin-2-ylamino)butan-1-one?
1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-yl]-4-(pyrimidin-2-ylamino)butan-1-one has a molecular weight of 436.56 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aS,10bS)-5,5,8-trimethylspiro[2,4,4a,10b-tetrahydropyrano[3,2-c]chromene-3,3'-azetidine]-1'-yl]-4-(pyrimidin-2-ylamino)butan-1-one is sourced from PubChem (CID 110143408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).