(2S)-1-(dimethylamino)-3-[4-[[4-(2-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol

C23H32N6O2 — CID 23586002

IUPAC(2S)-1-(dimethylamino)-3-[4-[[4-(2-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
SMILESCC1=C(c2ccnc(Nc3ccc(OC[C@@H](O)CN(C)C)cc3)n2)N2CCCCC2N1
InChIInChI=1S/C23H32N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h7-12,18,21,25,30H,4-6,13-15H2,1-3H3,(H,24,26,27)/t18-,21?/m0/s1
InChIKeyCEEVXZGDDPDSPF-YMXDCFFPSA-N
MW424.55 g/mol
LogP2.63
Rot. Bonds8

About (2S)-1-(dimethylamino)-3-[4-[[4-(2-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol

(2S)-1-(dimethylamino)-3-[4-[[4-(2-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol (PubChem CID 23586002) has the molecular formula C23H32N6O2 and a molecular weight of 424.55 g/mol. Its IUPAC name is (2S)-1-(dimethylamino)-3-[4-[[4-(2-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol.

Molecular Properties

Compound Name(2S)-1-(dimethylamino)-3-[4-[[4-(2-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
PubChem CID23586002
Molecular FormulaC23H32N6O2
Molecular Weight424.55 g/mol
Exact Mass424.26
IUPAC Name(2S)-1-(dimethylamino)-3-[4-[[4-(2-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol
SMILESCC1=C(c2ccnc(Nc3ccc(OC[C@@H](O)CN(C)C)cc3)n2)N2CCCCC2N1
InChIInChI=1S/C23H32N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h7-12,18,21,25,30H,4-6,13-15H2,1-3H3,(H,24,26,27)/t18-,21?/m0/s1
InChIKeyCEEVXZGDDPDSPF-YMXDCFFPSA-N
XLogP2.63
TPSA85.78 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 52.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2S)-1-(dimethylamino)-3-[4-[[4-(2-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(dimethylamino)-3-[4-[[4-(2-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
The IUPAC name of (2S)-1-(dimethylamino)-3-[4-[[4-(2-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol (CID 23586002) is (2S)-1-(dimethylamino)-3-[4-[[4-(2-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol.
What is the SMILES notation for (2S)-1-(dimethylamino)-3-[4-[[4-(2-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
The canonical SMILES for (2S)-1-(dimethylamino)-3-[4-[[4-(2-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol is CC1=C(c2ccnc(Nc3ccc(OC[C@@H](O)CN(C)C)cc3)n2)N2CCCCC2N1.
What is the InChIKey of (2S)-1-(dimethylamino)-3-[4-[[4-(2-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
The InChIKey is CEEVXZGDDPDSPF-YMXDCFFPSA-N. The full InChI is InChI=1S/C23H32N6O2/c1-16-22(29-13-5-4-6-21(29)25-16)20-11-12-24-23(27-20)26-17-7-9-19(10-8-17)31-15-18(30)14-28(2)3/h7-12,18,21,25,30H,4-6,13-15H2,1-3H3,(H,24,26,27)/t18-,21?/m0/s1.
What are the key properties of (2S)-1-(dimethylamino)-3-[4-[[4-(2-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol?
(2S)-1-(dimethylamino)-3-[4-[[4-(2-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol has a molecular weight of 424.55 g/mol, XLogP of 2.63, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(dimethylamino)-3-[4-[[4-(2-methyl-1,5,6,7,8,8a-hexahydroimidazo[1,2-a]pyridin-3-yl)pyrimidin-2-yl]amino]phenoxy]propan-2-ol is sourced from PubChem (CID 23586002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).