(3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine

C25H25N5O — CID 141263200

IUPAC(3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine
SMILESCC(C)(C)/C=C/c1cc2c(cn1)Oc1ccc(-c3cncnc3)cc1[C@@]21C=C(N)NC1
InChIInChI=1S/C25H25N5O/c1-24(2,3)7-6-18-9-20-22(13-29-18)31-21-5-4-16(17-11-27-15-28-12-17)8-19(21)25(20)10-23(26)30-14-25/h4-13,15,30H,14,26H2,1-3H3/b7-6+/t25-/m0/s1
InChIKeyKXPVKCQMINZJOK-NPJCXYKHSA-N
MW411.51 g/mol
LogP4.39
Rot. Bonds2

About (3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine

(3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine (PubChem CID 141263200) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is (3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine.

Molecular Properties

Compound Name(3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine
PubChem CID141263200
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name(3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine
SMILESCC(C)(C)/C=C/c1cc2c(cn1)Oc1ccc(-c3cncnc3)cc1[C@@]21C=C(N)NC1
InChIInChI=1S/C25H25N5O/c1-24(2,3)7-6-18-9-20-22(13-29-18)31-21-5-4-16(17-11-27-15-28-12-17)8-19(21)25(20)10-23(26)30-14-25/h4-13,15,30H,14,26H2,1-3H3/b7-6+/t25-/m0/s1
InChIKeyKXPVKCQMINZJOK-NPJCXYKHSA-N
XLogP4.39
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,5'-chromeno[2,3-c]pyridine]-2-amine
CID 67246969
(3R)-2'-(3-methoxy-3-methylbutyl)-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
CID 141263262
1-[(3S)-5-amino-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxypropan-2-one
CID 141263218
1-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxy-2-methylbutan-2-ol
CID 141263135
2'-(3,3-dimethylbut-1-enyl)-7'-pyrimidin-5-ylspiro[5H-1,3-oxazole-4,9'-xanthene]-2-amine
CID 67243376
2',8'-dipyridin-3-ylspiro[1,2-dihydropyrrole-3,10'-chromeno[3,2-b]pyridine]-5-amine
CID 141263152
(3S)-7'-bromo-3'-chlorospiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine
CID 141263181
(4S)-2'-(3,3-dimethylbut-1-enyl)-8'-pyridin-3-ylspiro[5H-1,3-oxazole-4,10'-chromeno[3,2-b]pyridine]-2-amine
CID 123427792
2-[(3S)-5-amino-7'-pyridin-3-ylspiro[1,2-dihydropyrrole-3,9'-xanthene]-2'-yl]oxybenzonitrile
CID 141263253
(3S)-2'-bromo-7'-iodospiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
CID 141263231
(3S)-2'-bromo-7'-methoxyspiro[1,2-dihydropyrrole-3,9'-xanthene]-5-amine
CID 141263164
4-[(3S)-5-amino-7'-(2-cyclopropylethynyl)spiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-b]pyridine]-3'-yl]-2-methylbut-3-yn-2-ol
CID 141263093

Frequently Asked Questions

What is the IUPAC name of (3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine?
The IUPAC name of (3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine (CID 141263200) is (3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine.
What is the SMILES notation for (3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine?
The canonical SMILES for (3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine is CC(C)(C)/C=C/c1cc2c(cn1)Oc1ccc(-c3cncnc3)cc1[C@@]21C=C(N)NC1.
What is the InChIKey of (3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine?
The InChIKey is KXPVKCQMINZJOK-NPJCXYKHSA-N. The full InChI is InChI=1S/C25H25N5O/c1-24(2,3)7-6-18-9-20-22(13-29-18)31-21-5-4-16(17-11-27-15-28-12-17)8-19(21)25(20)10-23(26)30-14-25/h4-13,15,30H,14,26H2,1-3H3/b7-6+/t25-/m0/s1.
What are the key properties of (3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine?
(3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine has a molecular weight of 411.51 g/mol, XLogP of 4.39, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3'-[(E)-3,3-dimethylbut-1-enyl]-7'-pyrimidin-5-ylspiro[1,2-dihydropyrrole-3,5'-chromeno[2,3-c]pyridine]-5-amine is sourced from PubChem (CID 141263200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).